Relevant bibliographies by topics / Hückel molecular orbital theory

Academic literature on the topic 'Hückel molecular orbital theory'

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Published: 6 September 2023

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Journal articles on the topic "Hückel molecular orbital theory"

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MORALES-BAYUELO, ALEJANDRO, JUAN TORRES, and RICARDO VIVAS-REYES. "HÜCKEL TREATMENT OF PYRROLE AND PENTALENE AS A FUNCTION OF CYCLOPENTADIENYL USING LOCAL QUANTUM SIMILARITY INDEX (LQSI) AND THE TOPO-GEOMETRICAL SUPERPOSITION APPROACH (TGSA)." Journal of Theoretical and Computational Chemistry 11, no. 01 (February 2012): 223–39. http://dx.doi.org/10.1142/s0219633612500150.

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In this paper some of the characteristic of Hückel method, were exploited in order to obtain some important results, through a new technique with which it is possible to obtain non-degenerate characteristic values as in the case of pyrrole and allowing the expression of conjugated ring systems (Pentalene) as function of a system of diene monomer (Cyclopentadienyl). The local similarity index based on the Hirshfeld partitioning in the framework of conceptual Density Functional Theory (DFT), was introduced in the secular determinant of the Hückel method and was applied to Pyrrole molecule in order to express their orbital energies as a function of the orbital energy of Cyclopentadienyl, to express the energies of molecular orbitals of the Cyclopentadienyl as a function of Pentalene, resolved by the Hückel method and applied to Cyclopentadienyl, by means of six local similarity index: Overlap, Overlap-Interaction, Coulomb, Coulomb-Interaction, with their respective Euclidean distances, using the Topo-Geometrical Superposition Approach (TGSA) as a method of alignment, which allowed us to obtain good results in local similarity indices. This technique will permit the study of some molecular systems that differ in one atom in its molecular structure, resolving the Hückel method for the Pyrrole and Thiophene system without taking into account the considerations with its neighboring atoms. This proposed technique reduces the symmetry of fused ring systems which are Cyclopentadienyl derivatives, allowing to express the orbital energy of a diene dimmer (Pentalene) as a function of diene monomer systems, creating a tool of calculation to solve the problem of obtaining non-degenerate values in systems where the approximations in the Hückel method approximation provide degenerate values and providing a symmetry reduction technique.
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Grado-Caffaro, M. A., and M. Grado-Caffaro. "A Molecular-Orbital Model for Amorphous Group IV Semiconductors." Active and Passive Electronic Components 20, no. 1 (1997): 41–44. http://dx.doi.org/10.1155/1997/65485.

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A theoretical model based on standard molecular-orbital theory and extended Hückel approach is proposed. This model is valid for amorphous group IV semiconductors and represents a substantial improvement of the state of the art.
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Wolfe, Saul, Zheng Shi, C. E. Brion, James Rolke, Yenyou Zheng, Glyn Cooper, Delano P. Chong, and C. Y. Hu. "Electron momentum spectroscopy of the frontier electrons of DABCO does not support an sp3 hybrid lone-pair description." Canadian Journal of Chemistry 80, no. 3 (March 1, 2002): 222–27. http://dx.doi.org/10.1139/v01-201.

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The highest occupied molecular orbital (HOMO) and next-highest occupied molecular orbital (NHOMO) valence orbital electron density distributions of 1,4-diazabicyclo[2.2.2]octane (DABCO) have been investigated by electron momentum spectroscopy, a technique that probes the orbital-like nature of valence (frontier) electron transfer out of a molecule. The experimental results are compared to a range of 6-311++G** calculations to assess the relative merits of three different orbital models that have commonly been used in chemistry. The delocalized (correlated) canonical Kohn–Sham orbitals calculated using the B3LYP or B3PW91 functionals and density functional theory provide near quantitative agreement with the observed valence electron momentum density distributions, and the delocalized canonical molecular orbitals of Hartree–Fock (independent particle) theory are in semiquantitative agreement. In contrast, Pauling's widely used and taught valence bond (hybridization) model, which is equivalent to a localized molecular orbital description, does not correspond at all to the experimental measurements. It follows that, for considerations of electron transfer, the "lone pairs" of DABCO are not localized or hybridized, but rather exist as nondegenerate orbitals that are delocalized differently over the molecular framework. The existence of two different experimental valence orbital electron densities of DABCO provides direct confirmation of the frontier orbital HOMO–NHOMO energy splitting and reordering predicted many years ago by Hoffmann et al. using extended Hückel theory, and interpreted in terms of "through bond" and "through space" interactions.Key words: orbitals, lone pairs, orbital interaction, hybridization.
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Sharma, Brahama D. "Molecular Orbital (Hückel) Theory and Linus Pauling: A Historical Perspective." Journal of Chemical Education 73, no. 8 (August 1996): 746. http://dx.doi.org/10.1021/ed073p746.

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Langler, Richard Francis, and Laura Precedo. "On the possibilities of π-ylides." Canadian Journal of Chemistry 68, no. 6 (June 1, 1990): 939–41. http://dx.doi.org/10.1139/v90-146.

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A systematic survey of substituted annulenes, using zeroth order Hückel theory, has uncovered a subclass of such structures which are predicted to have very substantial charge separation. An examination of selected structures by MNDO semi-empirical molecular orbital computations provided support for the Hückel descriptions. Such compounds may be of immediate interest to those pursuing synthetic or mechanistic problems which involve cycloaddition reactions. Keywords: π-ylides.
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Rashed, Effat A. "Calculations of Constant-Height STM Images of Fullerene C60 Adsorbed onto a Surface." Journal of Spectroscopy 2023 (June 21, 2023): 1–7. http://dx.doi.org/10.1155/2023/8841630.

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Constant-height scanning tunneling microscopy (STM) images of a C60 molecule adsorbed onto a surface were calculated using symmetry-adapted Hückel molecular orbitals (HMOs). Three adsorption orientations of C60 are considered. The interaction between the C60 molecule and the surface was treated using symmetry arguments only. Projection operators were used to generate symmetry-adapted HMOs of the molecule. These orbitals were then used to construct idealized constant-height STM images using the simple tunneling theory of Tersoff and Hamann. A comparison is made with published experimental STM maps. The results show that, for each orientation of C60, split orbitals of the same symmetry have similar appearances in the constant-height maps. They also show that the map of a molecular orbital of a complete degeneracy is dominated by only one or two of its components.
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Teschmit, Grit, P. Strauch, A. Barthel, J. Reinhold, and R. Kirmse. "EPR-Einkristall-Untersuchungen an (n-Bu4N)2[Cu(dmit)2] im antiferromagnetisch gekoppelten Wirtsgitter (n-Bu4N)2[(dmit)Cu(tto)Cu(dmit)]: Ein Beitrag zur Aufklärung der sogenannten „paramagnetischen Verunreinigung“ im Wirtsgitter / A Single Crystal EPR Investigation on (n-Bu4N)2[Cu(dmit)2] in the Antiferromagnetically Coupled Host Lattice (n-Bu4N)2[(dmit)Cu(tto)Cu(dmit)]: A Contribution to the Nature of the So-called “Paramagnetic Impurities”." Zeitschrift für Naturforschung B 54, no. 7 (July 1, 1999): 832–38. http://dx.doi.org/10.1515/znb-1999-0702.

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Single-crystal EPR investigations on the paramagnetic CuII impurity present in the binuclear antiferromagnetically coupled complex (n-Bu4N)2[(dmit)CuII(tto)CuII,(dmit)] (dmit = dimercaptoisotrithion, tto = tetrathiooxalate) identify the mononuclear S =½ complex [CuII(dmit)2]2− as being responsible for the observed EPR spectra. The 63Cu hyperfine structure data as well as the data obtained from density functional theory (DFT) and extended Hückel theory molecular orbital (EHT-MO) calculations were used to characterize the spin-density distribution of the copper complex.
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Dumont, Randall S. "Effects of charging and polarization on molecular conduction via the source-sink potential method." Canadian Journal of Chemistry 92, no. 2 (February 2014): 100–111. http://dx.doi.org/10.1139/cjc-2013-0227.

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The current−voltage relationships of butadiene and octatetraene are computed using the source-sink potential method with self-consistent Hückel theory. Molecular orbital resonances appear as steps in current, considerably broader than the resonances in the transmission spectrum at any specific bias. This broadening is due primarily to the charging of the molecule as bias increases. A perturbation theory based model is derived to account for the observations. In the case of octatetraene, the HOMO resonance manifests at high voltage when the HOMO energy is raised to the Fermi level of the plus electrode due to the charging of the LUMO and LUMO + 1 levels. Specifically, the LUMO and LUMO + 1 steps in current are augmented by portions of the HOMO contribution to current.
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Chauvin, Remi, Christine Lepetit, Valérie Maraval, and Léo Leroyer. "Variation of aromaticity by twisting or expanding the ring content." Pure and Applied Chemistry 82, no. 4 (March 26, 2010): 769–800. http://dx.doi.org/10.1351/pac-con-09-11-07.

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Generalization of the Hückel rule predicts that the (anti)aromaticity of a neutral ring is qualitatively reverted upon a single twist of the π-orbital array (Möbius interconversion), and is preserved upon expansion of all the bonds by single C2 units (ring carbo-merization). These opposite effects are addressed from quantitative theoretical and experimental standpoints, respectively. (i) According to most resonance energy (RE) schemes, the RE value of a Möbius ring is not the opposite of that of the Hückel version. This also applies to the Aihara’s and Trinajstic’s topological resonance energy (TRE), where a non-aromatic reference in the topological limit is defined as being “as identical as possible” to the parent ring but just “acyclic”. In spite of its conceptual merits, the computing complexity and fictitious character of the TRE acyclic reference resulted in a disuse of TRE as a current energetic aromaticity index. Both the calculation and interpretation of TRE have been revisited in light of a cross-reference between the Hückel and Möbius rings within the Hückel molecular orbital (HMO) framework. Whereas the topological influence of triple bonds is currently neglected in the first-level HMO treatment of π-conjugated systems, a graph-theoretical analysis allows one to differentiate the TRE value of a [3n]annulene from those of the corresponding carbo-[n]annulene. The C18 ring of carbo-benzene is thus predicted to be slightly more topologically aromatic than that of [18]annulene. (ii) Recent experimental and density functional theory (DFT) theoretical studies of quadrupolar carbo-benzene derivatives are presented. The results show that the “flexible aromaticity” of the p-C18Ph4 bridge between donor anisyl substituents plays a crucial role in determining the intriguing chemical/spectroscopical/optical properties of these carbo-chromophores.
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Litofsky, Joshua, and Rama Viswanathan. "Introduction to Computational Chemistry: Teaching Hückel Molecular Orbital Theory Using an Excel Workbook for Matrix Diagonalization." Journal of Chemical Education 92, no. 2 (November 20, 2014): 291–95. http://dx.doi.org/10.1021/ed500376q.

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Dissertations / Theses on the topic "Hückel molecular orbital theory"

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Wang, Yanbin. "Molecular Modeling Study of Oxidative Degradation of Polyperfluoroethers Catalyzed by Iron Fluoride Surfaces : An Extended Hückel Theory Approach." Thesis, University of North Texas, 1995. https://digital.library.unt.edu/ark:/67531/metadc278315/.

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Extended Hückel methods are known to be a useful tool in understanding surface phenomena. Important quantities about atoms and chemical bonds can be obtained from this computationally simple method, although caution must be exercised in interpreting the results. Application of Extended Hückel calculations to large metal clusters reveals the role of d orbitals in solids. Basic ideas of constructing model compounds have been developed. Several model systems for surface chemisorption processes are constructed in order to understand the surface catalyzed oxidative degradation of polyperfluoroethers. The activation of oxygen molecules can be explained. The Lewis acid character of the iron fluoride surface can be predicted. Based on these results, mechanisms of the degradation processes are discussed.
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Zimmerman, Steven. "Hückel Energy of a Graph: Its Evolution From Quantum Chemistry to Mathematics." Master's thesis, University of Central Florida, 2011. http://digital.library.ucf.edu/cdm/ref/collection/ETD/id/4729.

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The energy of a graph began with German physicist, Erich Hückel's 1931 paper, Quantenttheoretische Beiträge zum Benzolproblem. His work developed a method for computing the binding energy of the pi]-electrons for a certain class of organic molecules. The vertices of the graph represented the carbon atoms while the single edge between each pair of distinct vertices represented the hydrogen bonds between the carbon atoms. In turn, the chemical graphs were represented by an n x n matrix used in solving Schrödinger's eigenvalue/eigenvector equation. The sum of the absolute values of these graph eigenvalues represented the total pi]-electron energy. The criteria for constructing these chemical graphs and the chemical interpretations of all the quantities involved made up the Hückel Molecular Orbital theory or HMO theory. In this paper, we will show how the chemical interpretation of Hückel's graph energy evolved to a mathematical interpretation of graph energy that Ivan Gutman provided for us in his famous 1978 definition of the energy of a graph. Next, we will present Charles Coulson's 1940 theorem that expresses the energy of a graph as a contour integral and prove some of its corollaries. These corollaries allow us to order the energies of acyclic and bipartite graphs by the coefficients of their characteristic polynomial. Following Coulson's theorem and its corollaries we will look at McClelland's first theorem on the bounds for the energy of a graph. In the corollaries that follow McClelland's 1971 theorem, we will prove the corollaries that show a direct variation between the energy of a graph and the number of its vertices and edges. Finally, we will see how this relationship led to Gutman's conjecture that the complete graph on n vertices has maximal energy. Although this was disproved by Chris Godsil in 1981, we will provide an independent counterexample with the help of the software, Maple 13.
ID: 030646262; System requirements: World Wide Web browser and PDF reader.; Mode of access: World Wide Web.; Thesis (M.S.)--University of Central Florida, 2011.; Includes bibliographical references (p. 32-34).
M.S.
Masters
Mathematics
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Mathematical Science
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Haggerston, Darren. "Some studies in the gas phase using photoelectron spectroscopy." Thesis, University of Southampton, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.262155.

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Yu, Jenwei Roscoe. "Methane activation over molybdenum disulfide, molybdenum carbide, and silver(110). Molecular orbital theory." Case Western Reserve University School of Graduate Studies / OhioLINK, 1990. http://rave.ohiolink.edu/etdc/view?acc_num=case1059138320.

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Graham, John Patrick. "Applications of molecular orbital theory in the structure, bonding and reactivity of inorganic molecules /." The Ohio State University, 1996. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487941504295077.

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Jen, Shu-Fen. "Oxidation and reduction of carbon monoxide and methane carbon-hydrogen bond activation: Molecular orbital theory." Case Western Reserve University School of Graduate Studies / OhioLINK, 1991. http://rave.ohiolink.edu/etdc/view?acc_num=case1056129369.

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Dinsmore, David Raymond. "A model for computational undergraduate research using molecular orbital theory and a low-cost unix workstation /." Lynchburg, Va. : Liberty University, 2004. http://digitalcommons.liberty.edu.

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Moncrieff, D. "Application of the configuration interaction wavefunction on the study of ionisation effects." Thesis, University of Manchester, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.376583.

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Smith, Stephen. "Ab initio molecular orbital calculations : a comparison of theory and experiment for some current problems in chemistry." Thesis, University of Manchester, 1988. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.237282.

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Sonnenberg, Jason Louis. "Structure and reactivity studies of environmentally relevant actinide-containing species using relativistic density functional theory." Connect to resource, 2005. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1124308219.

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Thesis (Ph. D.)--Ohio State University, 2005.
Title from second page of PDF file. Document formatted into pages; contains xxiii, 151 p.; also includes graphics (some col.). Includes bibliographical references (p. 140-151). Available online via OhioLINK's ETD Center
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Books on the topic "Hückel molecular orbital theory"

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Antony, Nechvatal, ed. Pictorial orbital theory. London: Pitman, 1985.

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Tedder, John M. Pictorial orbital theory. London: Pitman, 1985.

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J, Hehre Warren, ed. Ab initio molecular orbital theory. New York: Wiley, 1986.

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Albright, Thomas A. Problems in molecular orbital theory. New York: Oxford University Press, 1992.

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Udagawa, Taro. Multi-component molecular orbital theory. New York: Nova Science Publishers, 2009.

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Udagawa, Taro. Multi-component molecular orbital theory. Hauppauge, N.Y: Nova Science Publishers, 2008.

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Dias, Jerry Ray. Molecular Orbital Calculations Using Chemical Graph Theory. Berlin, Heidelberg: Springer Berlin Heidelberg, 1993. http://dx.doi.org/10.1007/978-3-642-77894-0.

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Dias, Jerry Ray. Molecular orbital calculations using chemical graph theory. Berlin: Springer-Verlag, 1993.

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Orbital interaction theory of organic chemistry. New York: Wiley, 1994.

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Orbital interaction theory of organic chemistry. 2nd ed. New York: Wiley-Interscience, 2001.

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Book chapters on the topic "Hückel molecular orbital theory"

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Prasad, Ram Yatan, and Pranita. "Hückel Molecular Orbital Theory/Method." In Computational Quantum Chemistry, 563–645. 2nd ed. Second edition. | Boca Raton : CRC Press, 2021.: CRC Press, 2021. http://dx.doi.org/10.1201/9781003133605-13.

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Cvetković, Dragoš. "Characterizing properties of some graph invariants related to electron charges in the Hückel molecular orbital theory." In Discrete Mathematical Chemistry, 79–84. Providence, Rhode Island: American Mathematical Society, 2000. http://dx.doi.org/10.1090/dimacs/051/06.

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Rousseau, Roger, and Stephen Lee. "Topological Control of Molecular Orbital Theory: A Comparison of µ2-Scaled Hückel Theory and Restricted Hartree-Fock Theory for Boranes and Carboranes." In Graph Theoretical Approaches to Chemical Reactivity, 73–108. Dordrecht: Springer Netherlands, 1994. http://dx.doi.org/10.1007/978-94-011-1202-4_3.

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Helgaker, Trygve, Poul Jørgensen, and Jeppe Olsen. "Orbital Rotations." In Molecular Electronic-Structure Theory, 80–106. Chichester, UK: John Wiley & Sons, Ltd, 2014. http://dx.doi.org/10.1002/9781119019572.ch3.

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Yasui, Jun. "Algebraic Molecular Orbital Theory." In The DV-Xα Molecular-Orbital Calculation Method, 27–47. Cham: Springer International Publishing, 2014. http://dx.doi.org/10.1007/978-3-319-11185-8_2.

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Kazansky, L. R. "Physical Methods in Studying Polyoxometalates: Extended HÜCkel Molecular Orbital Calculations and Spectroscopic Properties." In Polyoxometalate Molecular Science, 175–209. Dordrecht: Springer Netherlands, 2003. http://dx.doi.org/10.1007/978-94-010-0091-8_5.

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Johnson, Adam R., and Chip Nataro. "Teaching Molecular Orbital Theory Better." In ACS Symposium Series, 47–63. Washington, DC: American Chemical Society, 2020. http://dx.doi.org/10.1021/bk-2020-1370.ch005.

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Anderson, Alfred B. "Molecular Orbital Theory of Surfaces." In The Handbook of Surface Imaging and Visualization, 465–72. Boca Raton: CRC Press, 2022. http://dx.doi.org/10.1201/9780367811815-33.

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Jug, K., and M. S. Gopinathan. "Valence in Molecular Orbital Theory." In The Concept of the Chemical Bond, 77–105. Berlin, Heidelberg: Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-61277-0_3.

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Helgaker, Trygve, Poul Jørgensen, and Jeppe Olsen. "Short-Range Interactions and Orbital Expansions." In Molecular Electronic-Structure Theory, 256–86. Chichester, UK: John Wiley & Sons, Ltd, 2014. http://dx.doi.org/10.1002/9781119019572.ch7.

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Conference papers on the topic "Hückel molecular orbital theory"

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Jones, Inke, Tamath J. Rainsford, Samuel P. Mickan, and Derek Abbott. "Ab initio molecular orbital theory: a tool for THz spectroscopic investigation." In Microelectronics, MEMS, and Nanotechnology, edited by Derek Abbott, Yuri S. Kivshar, Halina H. Rubinsztein-Dunlop, and Shanhui Fan. SPIE, 2005. http://dx.doi.org/10.1117/12.638131.

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Dincer, S., M. S. Dincer, H. Duzkaya, and S. S. Tezcan. "Analysis of Molecular Orbital Properties of SF6 with Density Functional Theory (DFT)." In 2019 3rd International Symposium on Multidisciplinary Studies and Innovative Technologies (ISMSIT). IEEE, 2019. http://dx.doi.org/10.1109/ismsit.2019.8932772.

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Kadoya, Ryushi, Mitsuki Fujimori, Ryosuke Takeda, Tatsuro Mizushima, Noriyuki Kurita, Pharit Kamsri, Pijittra Meewong, and Pornpan Pungpo. "Specific interactions between M. tuberculosis CYP130 and its inhibitors: Molecular simulations using ab initio fragment molecular orbital method." In 2016 International Conference On Advanced Informatics: Concepts, Theory And Application (ICAICTA). IEEE, 2016. http://dx.doi.org/10.1109/icaicta.2016.7803092.

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Dong, Yanhua, Yanfeng Song, Hakima Abou-Rachid, Dong-Qing Wei, and Xi-Jun Wang. "Decomposition Mechanism Studies of Energetic Molecules Using HOMO and LUMO Orbital Energy Driven Molecular Dynamics." In THEORY AND APPLICATIONS OF COMPUTATIONAL CHEMISTRY—2008. AIP, 2009. http://dx.doi.org/10.1063/1.3108386.

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Tomioka, Shogo, Haruki Sougawa, Hiromi Ishimura, Akisumi Okamoto, Noriyuki Kurita, Sergiy Shulga, Pavel Karpov, and Yaroslav Blume. "Molecular dynamics and ab initio molecular orbital calculations on conformational change of amyloid-ß monomers in an in vivo amyloid-ß nonamer." In 2017 International Conference on Advanced Informatics, Concepts, Theory, and Applications (ICAICTA). IEEE, 2017. http://dx.doi.org/10.1109/icaicta.2017.8090992.

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Senjaya, Deriyan, Ananto A. Prabowo, and Ronald Hartanto. "The study of roselle flower (Hibiscus sabdariffa L.) antioxidants reactivity based on Frontier Molecular Orbital (FMO) theory." In THE 8TH INTERNATIONAL CONFERENCE AND WORKSHOP ON BASIC AND APPLIED SCIENCE (ICOWOBAS) 2021. AIP Publishing, 2023. http://dx.doi.org/10.1063/5.0103686.

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Maruizumi, Takuya, Jiro Ushio, and Masanobu Miyao. "Molecular Orbital Theory Examination into the Improvement of Gate Oxide Integrity with the Incorporation of Nitrogen and Fluorine." In 1997 International Conference on Solid State Devices and Materials. The Japan Society of Applied Physics, 1997. http://dx.doi.org/10.7567/ssdm.1997.a-1-3.

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Ishimura, Hiromi, Ryushi Kadoya, Kanako Shimamura, Shintarou Ota, Mitsuki Fujimori, Akisumi Okamoto, Noriyuki Kurita, and Sergiy Shulga. "Ab initio fragment molecular orbital calculations on the specific interactions between amyloid-β peptides in an in vivo amyloid-β fibril." In 2016 International Conference On Advanced Informatics: Concepts, Theory And Application (ICAICTA). IEEE, 2016. http://dx.doi.org/10.1109/icaicta.2016.7803094.

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Costa, Rogério F., Antônio S. N. Aguiar, Igor D. Borges, Ricardo Ternavisk, Clodoaldo Valverde, Ademir J. Camargo, Delson Braz, Hamilton B. Napolitano, and Solemar S. Oliveira. "The influence of Chloride Shift Position on hydroxychlorochalcone." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202037.

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This work describes molecular structures of chalcones 2'-Hydroxy-4',6'-dimethyl-2-chlorochalcone and 2'-Hydroxy-4',6'-dimethyl-4-chlorochalcone and overlap of these structures in order to detect the change in planarity. The Hirshfeld Surface analysis to investigate when the position of the atom the chlorine in the aromatic ring is changed and how does this change influence in the properties of the organic compound. The geometric molecular were obtained through the DFT/M06-2X/6-311++G(2d, 2p) theory level. Frontier Molecular Orbital, NBO and MEP map were determined, in order to observe the information related to charge transfer in the molecule. The interactions between the molecules were verified with the aid of QTAIM.
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Tan, X. Q., and D. W. Pratt. "Rotationally resolved electronic spectra of 1- and 2-methylnaphthalene." In OSA Annual Meeting. Washington, D.C.: Optica Publishing Group, 1990. http://dx.doi.org/10.1364/oam.1990.tuy37.

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High-resolution fluorescence-excitation spectra of the S1S0 transitions of 1- and 2-methylnaphthalene have been obtained in the collision-free environment of a molecular beam. Each spectrum is composed of two sets of spectral lines that can be fit to different rotational Hamiltonians. The two sets of lines belong to the ground torsional levels A and E, respectively. The A lines can be fit to a rigid-rotor rotational Hamiltonian; the E lines, however, are perturbed by a coupling between the torsional motion of the methyl group and the overall rotation of the molecule. The first-order and second-order perturbation coefficients can be obtained from the fit of both A and E lines, thus allowing us to determine the torsional barriers of both electronic states. The values obtained, which depend significantly on the position of methyl substitution as well as on both the vibrational and electronic state of the molecule, will be interpreted within the framework of molecular orbital theory.
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Reports on the topic "Hückel molecular orbital theory"

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Anderson, Alfred B., Paul Shiller, Eugene A. Zarate, Claire A. Tessier-Youngs, and Wiley J. Youngs. Bonding in Transition Metal Silyl Dimers. Molecular Orbital Theory. Fort Belvoir, VA: Defense Technical Information Center, May 1989. http://dx.doi.org/10.21236/ada208269.

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