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Journal articles on the topic 'Water dimer'

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Published: 4 June 2021

Last updated: 5 February 2022

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1

Malomuzh, M. P., and V. M. Makhlaichuk. "Dimerization Degree of Water Molecules, Their Effective Polarizability, and Heat Capacity of Saturated Water Vapor." Ukrainian Journal of Physics 63, no. 2 (March 10, 2018): 121. http://dx.doi.org/10.15407/ujpe63.2.121.

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The properties of water vapor have been studied. The main attention is focused on the physical nature of the effective polarizability of water vapor and the heat capacity of water vapor at a constant volume, with a proper modeling of those parameters being a good test for a correct description of the dimer concentration in various approaches. Thermal vibrations of water dimers are found to be the main factor governing the specific temperature dependences of those characteristics, and the normal coordinates of dimer vibrations are determined. Fluctuations of the dipole moments of dimers and their contribution to the dielectric permittivity of water vapor are considered in detail. The contribution of the interparticle interaction to the heat capacity is taken into account. By analyzing the effective polarizability and the heat capacity, the temperature dependence of the dimer concentration at the vapor-liquid coexistence curve is determined. The noticeable dimerization in saturated water vapor takes place only at temperatures T/Tc > 0.8, where Tc is the critical temperature.

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2

Bertran, J., M. F. Ruiz-L�pez, D. Rinaldi, and J. L. Rivail. "Water dimer in liquid water." Theoretica Chimica Acta 84, no. 3 (November 1992): 181–94. http://dx.doi.org/10.1007/bf01113207.

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3

Li, Xiao Yi, and Leif A. Eriksson. "Molecular dynamics study of lignin constituents in water." Holzforschung 59, no. 3 (May 1, 2005): 253–62. http://dx.doi.org/10.1515/hf.2005.042.

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Abstract Molecular dynamics simulations were used to explore the distribution of linkages in coumaryl alcohol and coniferyl alcohol systems, including monomeric systems and monomers interacting with β-O4 dimers, respectively. Studying the interactions of two monolignols and the corresponding dimers sheds light on the preferred mechanism of reaction of the growing lignin polymer from the view of kinetic factors. The energy change upon association was quantified, and the distances between the centers of mass of different molecules, and the relative orientations between the phenol groups were calculated for all the systems. Using a cut-off threshold of 4 Å to indicate association leading to bond formation, it is concluded that the presence of the additional methoxy group on coniferyl alcohol assists in promoting interaction of the O4 group with the second moiety. Based on the computed data it is furthermore concluded that in aqueous solution, the most likely model of polymerization is that involving initial dimer formation, followed by dimer-dimer association.

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4

Apelblat, Alexander. "Dimerization and continuous association including formation of cyclic dimers." Canadian Journal of Chemistry 69, no. 4 (April 1, 1991): 638–47. http://dx.doi.org/10.1139/v91-097.

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New aspects of the theory of ideal associated mixtures related to a differentiation between formed cyclic and linear dimers are discussed. A mathematical analysis is presented for the dimerization model, A + B + A2, the continuous association (Mecke–Kempter) model, [Formula: see text], both coupled with the cyclic dimmer → linear dimer transformation and for the unsymmetrical (mixed) dimer formation model, A + B + A2 + B2 + AB. Introduction of the standard reaction enthalpies and volumes associated with transformations of dimers leads to a considerable change in behavior and symmetry properties of the excess thermodynamic functions. In terms of the modified Mecke–Kempter model, a consistent representation of the excess Gibbs energy of mixing GE, heat of mixing HE, and excess molar volume VE is reported for the acetic acid – water system at 298.15 K. Key words: association, dimerization, linear dimers, cyclic dimers, hydrogen bonding, carboxylic acids, alcohols, aqueous solutions.

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5

Malomuzh, N. P., V. N. Makhlaichuk, and S. V. Khrapatyi. "Water dimer dipole moment." Russian Journal of Physical Chemistry A 88, no. 8 (July 18, 2014): 1431–35. http://dx.doi.org/10.1134/s0036024414080172.

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6

Wijaya, Karna, Oliver Moers, Armand Blaschette, and Peter G. Jones. "Polysulfonylamine, XC [1] Carbonsäure-Dimere, Wasser-Dimere und 18-Krone-6-Moleküle als Baugruppen eines supramolekularen Kettenpolymers: Darstellung und Struktur von (CH2CH2O)6 • 4H2O • 2HN(SO2C6H4-4-COOH)2 / Polysulfonylamines, XC [1] Carboxylic Acid Dimers, Water Dimers and 18-Crown-6 Molecules as Building Blocks in a Supramolecular Chain Polymer: Synthesis and Structure of (CH2CH2O)6 · 4H2O · 2HN(SO2C6H4-4-COOH)2." Zeitschrift für Naturforschung B 52, no. 8 (August 1, 1997): 997–1002. http://dx.doi.org/10.1515/znb-1997-0821.

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The ternary title complex (2) is readily obtained by co-crystallization of 18-crown-6 (18C6) and di(4-carboxybenzenesulfonyl)amine (1) from hot water and was characterized by low-temperature X-ray diffraction. The crystal structure (triclinic, space group P1̄) displays one-dimensional polymeric sequences [(H2O)2···18C6···(H2O)2···{HN(SO2C6H4-4-COOH)2}2] in which the molecules are associated through seven independent hydrogen bonds. The 18C6 ring lies on a crystallographic inversion centre and adopts the common pseudo-D3d conformation. On both sides, the ring is flanked by a strongly hydrogen-bonded water dimer H2O-H-OH. This species forms three weak O-H-O bonds to alternating ether oxygen atoms and accepts a strong N-H-O bond from the adjacent acid dimer (1)2. The water dimers thus act as ideal donor-acceptor balancing links between the hexafunctional polyether and the monofunctional NH groups of the (1)2 dimers. The (1)2 dimer itself is formed by two symmetry related cyclic O-H···O interactions (both H disordered) of the well-known carboxylic acid dimer type. To this effect, molecule 1 adopts a folded, pseudo-Cs symmetric conformation with stacked carboxyphenyl groups.

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7

Ruscic, Branko. "Active Thermochemical Tables: Water and Water Dimer." Journal of Physical Chemistry A 117, no. 46 (July 8, 2013): 11940–53. http://dx.doi.org/10.1021/jp403197t.

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8

Goebbert, Daniel J., and Paul G. Wenthold. "Water Dimer Proton Affinity from the Kinetic Method: Dissociation Energy of the Water Dimer." European Journal of Mass Spectrometry 10, no. 6 (December 2004): 837–45. http://dx.doi.org/10.1255/ejms.684.

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9

Bartlett, Stuart A., Emma V. Sackville, Emma K. Gibson, Veronica Celorrio, Peter P. Wells, Maarten Nachtegaal, Stafford W. Sheehan, and Ulrich Hintermair. "Evidence for tetranuclear bis-μ-oxo cubane species in molecular iridium-based water oxidation catalysts from XAS analysis." Chemical Communications 55, no. 54 (2019): 7832–35. http://dx.doi.org/10.1039/c9cc02088h.

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10

Quek, Puay Hoon, and Jiangyong Hu. "Effects of wavelengths of medium-pressure ultraviolet radiation on photolyase and subsequent photoreactivation." Water Supply 13, no. 1 (February 1, 2013): 158–65. http://dx.doi.org/10.2166/ws.2012.087.

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This study aims to investigate the effect of different wavelengths (254, 266, 280 and 365 nm) in polychromatic medium-pressure (MP) UV radiation on the ability of photolyases in repairing dimers and discusses its impact on subsequent photoreactivation. Photolyase was exposed to various doses and irradiances of the UV wavelengths and the dimer repair abilities of the irradiated photolyase were determined via a spectrophotometric assay. At wavelengths below 300 nm, dimer repair rates were not influenced by the UV irradiation between 0.03 and 0.10 mW cm−2. For 365 nm, photolyase exhibited enhanced dimer repair at 0.05 mW cm−2 and then reduced dimer repair with increasing irradiance. In addition, photolyase was found to have decreasing dimer repair rates when exposed to increasing UV doses at all tested wavelengths. Lower photoreactivation levels after MP UV disinfection as compared to low-pressure (LP) UV disinfection was not attributable to a single wavelength in the polychromatic radiation, but is possibly due to the simultaneous exposure of photolyase to a broad spectrum of radiation, which led to a reduction in the dimer repair ability of photolyase. This study is the first to report the direct effects of UV radiation on photolyase enzyme. The data in the study provide some evidence for the mechanism for which MP UV disinfection suppresses photoreactivation in Escherichia coli, which has only been speculated on so far. The knowledge from this study will provide a basis upon which to investigate other enzymes involved in the repair of UV damage to DNA.

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11

Murthy, A. S. N., and Shoba Ranganathan. "Compliant fields for molecular interactions: Water dimer and formic acid dimer." International Journal of Quantum Chemistry 27, no. 5 (May 1985): 547–57. http://dx.doi.org/10.1002/qua.560270504.

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12

Hargrove, J. "Water dimer absorption of visible light." Atmospheric Chemistry and Physics Discussions 7, no. 4 (July 27, 2007): 11123–40. http://dx.doi.org/10.5194/acpd-7-11123-2007.

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Abstract. Laboratory measurements of water vapor absorption using cavity ring-down spectroscopy revealed a broad absorption at 405 nm with a quadratic dependence on water monomer concentration, a similar absorption with a linear component at 532 nm, and only linear absorption at 570 nm in the vicinity of water monomer peaks. D2O absorption is weaker and linear at 405 nm. Van't Hoff plots constructed at 405.26 nm suggest that for dimerization, Keq=0.056±0.02 atm−1, ΔH°301 K=−16.6±2 kJ mol−1 and ΔS°301 K=−80±10 J mol−1 K−1. This transition peaks at 409.5 nm, could be attributed to the 8th overtone of water dimer and the 532 nm absorption to the 6th overtone. It is possible that some lower overtones previously searched for are less enhanced. These absorptions could increase water vapor feed back calculations leading to higher global temperature projections with currently projected greenhouse gas levels or greater cooling from greenhouse gas reductions.

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13

Dutton, Philip J., Frank R. Fronczek, Thomas M. Fyles, and Richard D. Gandour. "A host for the water dimer." Journal of the American Chemical Society 112, no. 24 (November 1990): 8984–85. http://dx.doi.org/10.1021/ja00180a056.

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14

Chakravorty, Subhas J., and Ernest R. Davidson. "The water dimer: correlation energy calculations." Journal of Physical Chemistry 97, no. 24 (June 1993): 6373–83. http://dx.doi.org/10.1021/j100126a011.

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15

Lane, Joseph R. "CCSDTQ Optimized Geometry of Water Dimer." Journal of Chemical Theory and Computation 9, no. 1 (November 29, 2012): 316–23. http://dx.doi.org/10.1021/ct300832f.

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16

Gómez, Sara, Jonathan Nafziger, Albeiro Restrepo, and Adam Wasserman. "Partition-DFT on the water dimer." Journal of Chemical Physics 146, no. 7 (February 21, 2017): 074106. http://dx.doi.org/10.1063/1.4976306.

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17

Bieker, Helen, Jolijn Onvlee, Melby Johny, Lanhai He, Thomas Kierspel, Sebastian Trippel, Daniel A. Horke, and Jochen Küpper. "Pure Molecular Beam of Water Dimer." Journal of Physical Chemistry A 123, no. 34 (July 19, 2019): 7486–90. http://dx.doi.org/10.1021/acs.jpca.9b06460.

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18

Miller, Johanna L. "Water dimer yields to spectroscopic study." Physics Today 66, no. 4 (April 2013): 18. http://dx.doi.org/10.1063/pt.3.1937.

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19

Tretyakov, Mikhail Yu, Maxim A. Koshelev, Evgenii A. Serov, Vladimir V. Parshin, Tatiana A. Odintsova, and Grigoriy M. Bubnov. "Water dimer and the atmospheric continuum." Uspekhi Fizicheskih Nauk 184, no. 11 (2014): 1199–215. http://dx.doi.org/10.3367/ufnr.0184.201411c.1199.

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20

Tretyakov, M. Yu, M. A. Koshelev, E. A. Serov, V. V. Parshin, T. A. Odintsova, and G. M. Bubnov. "Water dimer and the atmospheric continuum." Physics-Uspekhi 57, no. 11 (November 30, 2014): 1083–98. http://dx.doi.org/10.3367/ufne.0184.201411c.1199.

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21

Suhm;, M. A. "How Broad Are Water Dimer Bands?" Science 304, no. 5672 (May 7, 2004): 823–24. http://dx.doi.org/10.1126/science.304.5672.823.

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22

Mukhopadhyay, Anamika, William T. S. Cole, and Richard J. Saykally. "The water dimer I: Experimental characterization." Chemical Physics Letters 633 (July 2015): 13–26. http://dx.doi.org/10.1016/j.cplett.2015.04.016.

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23

Mukhopadhyay, Anamika, Sotiris S. Xantheas, and Richard J. Saykally. "The water dimer II: Theoretical investigations." Chemical Physics Letters 700 (May 2018): 163–75. http://dx.doi.org/10.1016/j.cplett.2018.03.057.

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24

Shillings, A. J. L., S. M. Ball, M. J. Barber, J. Tennyson, and R. L. Jones. "An upper limit for water dimer absorption in the 750 nm spectral region and a revised water line list." Atmospheric Chemistry and Physics 11, no. 9 (May 9, 2011): 4273–87. http://dx.doi.org/10.5194/acp-11-4273-2011.

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Abstract. Absorption of solar radiation by water dimer molecules in the Earth's atmosphere has the potential to act as a positive feedback effect for climate change. There seems little doubt from the results of previous laboratory and theoretical studies that significant concentrations of the water dimer should be present in the atmosphere, yet attempts to detect water dimer absorption signatures in atmospheric field studies have so far yielded inconclusive results. Here we report spectral measurements in the near-infrared around 750 nm in the expected region of the | 0〈f | 4〉b|0 〉 overtone of the water dimer's hydrogen-bonded OH stretching vibration. The results were obtained using broadband cavity ringdown spectroscopy (BBCRDS), a methodology that allows absorption measurements to be made under controlled laboratory conditions but over absorption path lengths representative of atmospheric conditions. In order to account correctly and completely for the overlapping absorption of monomer molecules in the same spectral region, we have also constructed a new list of spectral data (UCL08) for the water monomer in the 750–20 000 cm−1 (13 μm–500 nm) range. Our results show that the additional lines included in the UCL08 spectral database provide an improved representation of the measured water monomer absorption in the 750 nm region. No absorption features other than those attributable to the water monomer were detected in BBCRDS experiments performed on water vapour samples containing dimer concentrations up to an order of magnitude greater than expected in the ambient atmosphere. The absence of detectable water dimer features leads us to conclude that, in the absence of significant errors in calculated dimer oscillator strengths or monomer/dimer equilibrium constants, the widths of any water dimer absorption features present around 750 nm are of the order of 100 cm−1 HWHM, and certainly greater than the 25–30 cm−1 HWHM reported in the literature for lower energy water dimer transitions up to 8000 cm−1.

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25

Shillings, A. J. L., S. M. Ball, M. J. Barber, J. Tennyson, and R. L. Jones. "A upper limit for water dimer absorption in the 750 nm spectral region and a revised water line list." Atmospheric Chemistry and Physics Discussions 10, no. 10 (October 11, 2010): 23345–80. http://dx.doi.org/10.5194/acpd-10-23345-2010.

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Abstract. The absorption of solar radiation by water dimer molecules in the Earth's atmosphere can potentially act as a positive feedback effect for climate change. There seems little doubt from the results of previous laboratory and theoretical studies that significant concentrations of the water dimer should be present in the atmosphere, yet attempts to detect water dimer absorption signatures in atmospheric field studies have so far yielded inconclusive results. Here we report spectral measurements in the near-infrared in the expected region of the third overtone of the water dimer hydrogen-bonded OHb stretching vibration around 750 nm. The results were obtained using broadband cavity ringdown spectroscopy (BBCRDS), a methodology that allows absorption measurements to be made under controlled laboratory conditions but over absorption path lengths representative of atmospheric conditions. In order to account correctly and completely for overlapping absorption of monomer molecules in the same spectral region, we have also constructed a new list of spectral data (UCL08) for the water monomer in the 750–20 000 cm−1 (13 μm–500 nm) range. Our results show that the additional lines included in the UCL08 spectral database provide a substantially improved representation of the measured water monomer absorption in the 750 nm region, particularly at wavelengths dominated by weak monomer absorption features. No absorption features which could not be attributed to the water monomer were detected in the BBCRDS experiments up to water mixing ratios more than an order of magnitude greater than those in the ambient atmosphere. The absence of detectable water dimer features leads us to conclude that, in the absence of significant errors in calculated dimer oscillator strengths or monomer/dimer equilibrium constants, the widths of water dimer features present around 750 nm must be substantially greater (~100 cm−1 HWHM) than those reported at longer wavelengths.

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26

Latif, Rauf, Nicole Kerlero de Rosbo, Tany Amarant, Rino Rappuoli, Gregor Sappler, and Avraham Ben-Nun. "Reversal of the CD4+/CD8+T-Cell Ratio in Lymph Node Cells upon In Vitro Mitogenic Stimulation by Highly Purified, Water-Soluble S3-S4 Dimer of Pertussis Toxin." Infection and Immunity 69, no. 5 (May 1, 2001): 3073–81. http://dx.doi.org/10.1128/iai.69.5.3073-3081.2001.

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ABSTRACT Pertussis toxin (PT), a holomer consisting of a catalytic S1 subunit and a B oligomer composed of S2-S4 and S3-S4 dimers, held together by the S5 subunit, exerts profound effects on immune cells, including T-cell mitogenicity. While the mitogenic activity of PT was shown to reside fully within the B oligomer, it could not be assigned to any particular B-oligomer component. In this study, we purified the S3-S4 dimer to homogeneity under conditions propitious to maintenance of the native conformation. In contrast to previous reports which suggested that both S3-S4 and S2-S4 dimers are necessary for mitogenic activity, our preparation of the highly purified S3-S4 dimer was as strongly mitogenic as the B oligomer, suggesting that the S3-S4 dimer accounts for the mitogenic activity of the B oligomer. Moreover, in vitro stimulation of naive lymphocytes by the S3-S4 dimer resulted in reversal of the normal CD4+/CD8+ T-cell ratio from approximately 2:1 to 1:2. The reversal of the CD4+/CD8+ T-cell ratio is unlikely to be due to preferential apoptosis-necrosis of CD4+ T cells, as indicated by fluorescence-activated cell sorter analysis of annexin-stained T-cell subsets, or to preferential stimulation of CD8+ T cells. The mechanism underlying the reversal requires further investigation. Nevertheless, the data presented indicate that the S3-S4 dimer may have potential use in the context of diseases amenable to immunological modulation.

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27

Errea, L. F., P. Martínez, L. Méndez, and Ismanuel Rabadán. "Ab initiotreatment of proton collisions with water and water dimer." Journal of Physics: Conference Series 194, no. 10 (November 1, 2009): 102002. http://dx.doi.org/10.1088/1742-6596/194/10/102002.

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28

Åstrand, Per-Olof, Kenneth Ruud, Kurt V. Mikkelsen, and Trygve Helgaker. "Atomic Charges of the Water Molecule and the Water Dimer." Journal of Physical Chemistry A 102, no. 39 (September 1998): 7686–91. http://dx.doi.org/10.1021/jp980574e.

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29

Gregory, Jonathon K. "The dipole moment of the water dimer." Chemical Physics Letters 282, no. 2 (January 1998): 147–51. http://dx.doi.org/10.1016/s0009-2614(97)01228-1.

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30

Hu, T. A., and T. R. Dyke. "Water dimer Coriolis resonances and Stark effects." Journal of Chemical Physics 91, no. 12 (December 15, 1989): 7348–54. http://dx.doi.org/10.1063/1.457308.

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31

Uhlík, Filip, Zdeněk Slanina, Shyi-Long Lee, Bo-Cheng Wang, Ludwik Adamowicz, and Shigeru Nagase. "Water-Dimer Stability and Its Fullerene Encapsulations." Journal of Computational and Theoretical Nanoscience 12, no. 6 (April 1, 2015): 959–64. http://dx.doi.org/10.1166/jctn.2015.3835.

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32

UhlÍk, Filip, Zdeněk Slanina, Shyi-Long Lee, Bo-Cheng Wang, Ludwik Adamowicz, and Shigeru Nagase. "Water-Dimer Stability and Its Fullerene Encapsulations." Journal of Computational and Theoretical Nanoscience 12, no. 9 (September 1, 2015): 2622. http://dx.doi.org/10.1166/jctn.2015.4220.

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33

Nelander, Bengt. "The intramolecular fundamentals of the water dimer." Journal of Chemical Physics 88, no. 8 (April 15, 1988): 5254–56. http://dx.doi.org/10.1063/1.454584.

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34

Odutola, J. A., T. A. Hu, D. Prinslow, S. E. O’dell, and T. R. Dyke. "Water dimer tunneling states with K=0." Journal of Chemical Physics 88, no. 9 (May 1988): 5352–61. http://dx.doi.org/10.1063/1.454595.

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35

Hamm, Peter, and Gerhard Stock. "Vibrational conical intersections in the water dimer." Molecular Physics 111, no. 14-15 (April 3, 2013): 2046–56. http://dx.doi.org/10.1080/00268976.2013.782438.

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36

Koirala, Rajendra Pd, Shyam P. Khanal, and Narayan P. Adhikari. "Transport properties of cysteine dimer in water." Himalayan Physics 8 (December 31, 2019): 11–18. http://dx.doi.org/10.3126/hp.v8i0.29941.

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37

Testa, A. C. "Hydrogen Bonding and the Protonated Water Dimer." Spectroscopy Letters 32, no. 5 (September 1, 1999): 819–28. http://dx.doi.org/10.1080/00387019909350029.

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38

MOK, By DANIEL K. W., and NICHOLAS C. HANDY and ROGER D. AMOS. "A density functional water dimer potential surface." Molecular Physics 92, no. 4 (November 1997): 667–76. http://dx.doi.org/10.1080/002689797169943.

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39

Finneran, Ian A., P. Brandon Carroll, Marco A. Allodi, and Geoffrey A. Blake. "Hydrogen bonding in the ethanol–water dimer." Physical Chemistry Chemical Physics 17, no. 37 (2015): 24210–14. http://dx.doi.org/10.1039/c5cp03589a.

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40

Feyereisen, Martin W., David Feller, and David A. Dixon. "Hydrogen Bond Energy of the Water Dimer." Journal of Physical Chemistry 100, no. 8 (January 1996): 2993–97. http://dx.doi.org/10.1021/jp952860l.

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41

Pieniazek, Piotr A., Joost VandeVondele, Pavel Jungwirth, Anna I. Krylov, and Stephen E. Bradforth. "Electronic Structure of the Water Dimer Cation." Journal of Physical Chemistry A 112, no. 27 (July 2008): 6159–70. http://dx.doi.org/10.1021/jp802140c.

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42

Malomuzh, N. P., V. N. Mahlaichuk, and S. V. Khrapatyi. "Water dimer equilibrium constant of saturated vapor." Russian Journal of Physical Chemistry A 88, no. 8 (July 18, 2014): 1287–92. http://dx.doi.org/10.1134/s003602441406017x.

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43

Kawasaki, Masahiro, Akihiro Sugita, Christopher Ramos, Yutaka Matsumi, and Hiroto Tachikawa. "Photodissociation of Water Dimer at 205 nm†." Journal of Physical Chemistry A 108, no. 39 (September 2004): 8119–24. http://dx.doi.org/10.1021/jp048857w.

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44

Kim, Hahn, and Han Myoung Lee. "Ammonia−Water Cation and Ammonia Dimer Cation." Journal of Physical Chemistry A 113, no. 25 (June 25, 2009): 6859–64. http://dx.doi.org/10.1021/jp903093a.

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45

Pennanen, Teemu S., Perttu Lantto, Mikko Hakala, and Juha Vaara. "Nuclear magnetic resonance parameters in water dimer." Theoretical Chemistry Accounts 129, no. 3-5 (August 15, 2010): 313–24. http://dx.doi.org/10.1007/s00214-010-0782-y.

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46

Szczesniak, Malgorzata M., Robert J. Brenstein, Slawomir M. Cybulski, and Steve Scheiner. "Potential energy surface for dispersion interaction in water dimer and hydrogen fluoride dimer." Journal of Physical Chemistry 94, no. 5 (March 1990): 1781–88. http://dx.doi.org/10.1021/j100368a015.

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47

Kwasniewski, Daniel, Mitchell Butler, and Hanna Reisler. "Vibrational predissociation of the phenol–water dimer: a view from the water." Physical Chemistry Chemical Physics 21, no. 26 (2019): 13968–76. http://dx.doi.org/10.1039/c8cp06581k.

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48

Wang, Zhiping, Fengshou Zhang, Xuefeng Xu, Yanbiao Wang, and Chaoyi Qian. "Dynamics of water dimer in femtosecond laser pulses: a simulation study." Modern Physics Letters B 28, no. 22 (August 30, 2014): 1450179. http://dx.doi.org/10.1142/s0217984914501796.

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In this paper, we study the electronic and ionic dynamics of the water dimer subject to short and intense laser pulses. The dynamics is described by means of the time-dependent local-density approximation coupled to ionic molecular dynamics (TDLDA-MD) non-adiabatically. The impact of laser frequency on the response of water dimer is discussed by exploring the ionization, the dipole signal and bond lengths of water dimer. Furthermore, it is found that the water donor is more sensitive to the laser field than the water acceptor and the probabilities for the ionic states show the general pattern of the typical sequence of the interlaced production maxima.

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49

Liegener, Christopher-Maria, Rung Shen Chen, Peter Otto, and Janos Ladik. "Effects of hydration and stacking interactions on the electronic structure of DNA models." Collection of Czechoslovak Chemical Communications 53, no. 9 (1988): 1946–52. http://dx.doi.org/10.1135/cccc19881946.

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The energy band structures of a cytosine, adenine, and guanine stack in the presence of water have been calculated by the ab initio crystal-orbital method. The surrounding water molecules have been simulated by arrays of point charges, using for their positions the results of previous Monte-Carlo calculations of the corresponding polynucleotides. Furthermore, the effects of internucleotide interactions have been studied on the basis of calculations on base dimer stacks in comparison to the corresponding dimers and monomers.

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Tachikawa, Hiroto. "Ionization dynamics of water dimer on ice surface." Surface Science 647 (May 2016): 1–7. http://dx.doi.org/10.1016/j.susc.2015.11.011.

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