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Collect. Czech. Chem. Commun. 1980, 45, 3417-3435
https://doi.org/10.1135/cccc19803417

Isomerism, energetics, and thermodynamics of (H2O)2 and its role in real gas phase of water

Zdeněk Slanina

The J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 121 38 Prague 2

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  • Slanina Zdeněk, Uhlík Filip, Nagase Shigeru, Akasaka Takeshi, Lu Xing, Adamowicz Ludwik: Cyclic water-trimer encapsulation into D2(22)-C84 fullerene. Chemical Physics Letters 2018, 695, 245. <https://doi.org/10.1016/j.cplett.2018.02.006>
  • Slanina Zdeněk, Uhlík Filip, Nagase Shigeru, Akasaka Takeshi, Adamowicz Ludwik, Lu Xing: Computational Comparison of the Water-Dimer Encapsulations intoD2(22)-C84andD2d(23)-C84. ECS J. Solid State Sci. Technol. 2017, 6, M3113. <https://doi.org/10.1149/2.0201706jss>
  • Slanina Zdeněk, Uhlík Filip, Lu Xing, Akasaka Takeshi, Lemke Kono H., Seward Terry M., Nagase Shigeru, Adamowicz Ludwik: Calculations of the water-dimer encapsulations into C84. Fullerenes, Nanotubes and Carbon Nanostructures 2016, 24, 1. <https://doi.org/10.1080/1536383X.2015.1072515>
  • Ceponkus J., Uvdal P., Nelander B.: Intermolecular vibrations of different isotopologs of the water dimer: Experiments and density functional theory calculations. The Journal of Chemical Physics 2008, 129. <https://doi.org/10.1063/1.3009620>
  • Slanina Z, Uhlík F, Saito A.T, Ōsawa E: Computing molecular complexes in earth's and other atmospheres. Physics and Chemistry of the Earth, Part C: Solar, Terrestrial & Planetary Science 2001, 26, 505. <https://doi.org/10.1016/S1464-1917(01)00038-1>
  • Åstrand P.-O., Karlström G., Engdahl A., Nelander B.: Novel model for calculating the intermolecular part of the infrared spectrum for molecular complexes. The Journal of Chemical Physics 1995, 102, 3534. <https://doi.org/10.1063/1.468578>
  • Slanina ZdenĚK: A Computational Evaluation of Populations of Complexes under Atmospheric Conditions: The (H2O)2 and (CO2)2 Cases. Ber Bunsenges Phys Chem 1993, 97, 558. <https://doi.org/10.1002/bbpc.19930970404>
  • Slanina Zdeněk: A computational treatment of the gas-phase thermodynamics of the water dimer in flexible potentials. Thermochimica Acta 1993, 222, 1. <https://doi.org/10.1016/0040-6031(93)80532-F>
  • Slanina Z., Crifo J. -F.: A refined evaluation of the gas-phase water-dimerization equilibrium constant within non-rigid BJH- and MCY-type potentials. Int J Thermophys 1992, 13, 465. <https://doi.org/10.1007/BF00503883>
  • Slanina Zdeněk, Uhlík Filip, Crifo Jean-François: A computational evaluation of the water-dimer populations in saturated steam recommended for applications to the Earth's, planetary and cometary atmospheres. Journal of Molecular Structure 1992, 270, 1. <https://doi.org/10.1016/0022-2860(92)85016-A>
  • Knochenmuss R., Leutwyler S.: Structures and vibrational spectra of water clusters in the self-consistent-field approximation. The Journal of Chemical Physics 1992, 96, 5233. <https://doi.org/10.1063/1.462734>
  • Slanina Z.: A vibrational analysis of the (X2O)2(g) (X=H, D, T) isotopomeric species. Journal of Radioanalytical and Nuclear Chemistry, Articles 1991, 149, 141. <https://doi.org/10.1007/BF02053722>
  • Slanina Zdenĕk: Isotopic difference in the water second virial coefficient: a refined evaluation within non-rigid BJH- and MCY-type potentials. Chemical Physics Letters 1991, 179, 355. <https://doi.org/10.1016/0009-2614(91)85166-T>
  • Slanina ZdeněK: The second virial coefficient of water and heavy water: a computational evaluation of the isotopic difference within the MCY-type semi-rigid potentials. Thermochimica Acta 1991, 180, 99. <https://doi.org/10.1016/0040-6031(91)80378-V>
  • Slanina Zdeněk, Crifo Jean-François: A computational evaluation of the gas-phase water dimerisation equilibrium constant in the low temperature region with particular attention to the interpretation of giotto and vega flyby observations of the coma of comet halley. Thermochimica Acta 1991, 181, 109. <https://doi.org/10.1016/0040-6031(91)80416-G>
  • Slanina Zdeněk: A comparative study of the water-dimer gas-phase thermodynamics in the BJH- and MCYL-type flexible potentials. Chemical Physics 1991, 150, 321. <https://doi.org/10.1016/0301-0104(91)87106-6>
  • Slanina Zdenĕk: (H2O)2(g): Monomer/dimer vibrational frequency shifts in Bopp–Jancsó–Heinzinger- and Matsuoka–Clementi–Yoshimine–Lie-type flexible potentials. The Journal of Chemical Physics 1991, 94, 814. <https://doi.org/10.1063/1.460304>
  • Slanina Z.: Isotopic difference in the second virial coefficient of water: Another test of the MCY-B description of water dimer thermodynamics. Journal of Radioanalytical and Nuclear Chemistry, Articles 1990, 142, 525. <https://doi.org/10.1007/BF02040323>
  • Slanina Zdeněk: Computational studies of water clusters: temperature, pressure, and saturation effects on cluster fractions within the RRHO MCY-B/EPEN steam. Journal of Molecular Structure 1990, 237, 81. <https://doi.org/10.1016/0022-2860(90)80132-4>
  • Slanina Z.: Chemical isomerism and theoretical evaluation of thermodynamic and kinetic properties of compounds. Res. Chem. Intermed. 1990, 14, 47. <https://doi.org/10.1163/156856790X00148>
  • Engdahl Anders, Nelander Bengt: The intramolecular vibrations of the ammonia water complex. A matrix isolation study. The Journal of Chemical Physics 1989, 91, 6604. <https://doi.org/10.1063/1.457379>
  • Watts John D., Dupuis Michel: Parallel computation of the Moller–Plesset second‐order contribution to the electronic correlation energy. J Comput Chem 1988, 9, 158. <https://doi.org/10.1002/jcc.540090208>
  • Slanina Zden?k: A theoretical evaluation of water oligomer populations in the Earth's atmosphere. J Atmos Chem 1988, 6, 185. <https://doi.org/10.1007/BF00053854>
  • Vigasin A. A.: Structure and molecular spectroscopy of gas-phase complexes. J Struct Chem 1988, 28, 735. <https://doi.org/10.1007/BF00752059>
  • Slanina Z.: A note on water dimer isotopomers and their interconversions. Journal of Radioanalytical and Nuclear Chemistry, Articles 1988, 122, 153. <https://doi.org/10.1007/BF02037174>
  • Slanina Zdeneˇk: Theoretical studies of water clusters and consequences for gas-phase and liquid water. Journal of Molecular Structure 1988, 177, 459. <https://doi.org/10.1016/0022-2860(88)80112-1>
  • Schröder Klaus-Peter: A method for the separate computation of intermolecular vibrational frequencies with application on the H2O…HF and (H2O)n (n = 2–6) complexes. Chemical Physics 1988, 123, 91. <https://doi.org/10.1016/0301-0104(88)87035-6>
  • Koehler J. E. H., Saenger W., Lesyng B.: Cooperative effects in extended hydrogen bonded systems involving OH groups. Ab initio studies of the cyclic S4 water tetramer. J Comput Chem 1987, 8, 1090. <https://doi.org/10.1002/jcc.540080804>
  • Slanina Zdeněk: Pressure enhancement of gas-phase water oligomer populations: A RRHO MCY-B/EPEN computational study. Z Phys D - Atoms, Molecules and Clusters 1987, 5, 181. <https://doi.org/10.1007/BF01436893>
  • Slanina Z.: Rotational terms in isometric isotopomer stability evaluations: A case study of three dideuteriocyclobutadienes. Journal of Radioanalytical and Nuclear Chemistry, Articles 1987, 111, 157. <https://doi.org/10.1007/BF02060532>
  • Slanina Zdeněk: A cluster model of the gas-phase water. Thermochimica Acta 1987, 114, 273. <https://doi.org/10.1016/0040-6031(87)80048-5>
  • Slanina Zdeněk: Measuring energy-entropy competition and compensation in chemical reactions: a theoretical study of the role of entropy in the formation of Van Der Waa. Thermochimica Acta 1987, 118, 79. <https://doi.org/10.1016/0040-6031(87)80072-2>
  • Slanina Zdeněk: Temperature enhancement of water-oligomer populations in saturated aqueous vapour. Thermochimica Acta 1987, 116, 161. <https://doi.org/10.1016/0040-6031(87)88176-5>
  • Engdahl Anders, Nelander Bengt: On the relative stabilities of H- and D-bonded water dimers. The Journal of Chemical Physics 1987, 86, 1819. <https://doi.org/10.1063/1.452182>
  • Slanina Zdeněk: Contents of molecular complexes in gas phase at higher pressures: a case study of (H2O)2(g). Thermochimica Acta 1986, 106, 323. <https://doi.org/10.1016/0040-6031(86)85143-7>
  • Slanina Zdeněk: On a role of higher clusters in evaluation of dimer populations in fluid water. Journal of Molecular Liquids 1986, 32, 291. <https://doi.org/10.1016/0167-7322(86)80030-7>
  • Slanina Zdeněk: Energetics, vibrations and thermodynamics of (H2O)2(g) revised: mcy versus mcy-b potential. Chemical Physics Letters 1986, 127, 67. <https://doi.org/10.1016/S0009-2614(86)80210-X>
  • Szczȩśniak M. M., Scheiner Steve: Correction of the basis set superposition error in SCF and MP2 interaction energies. The water dimer. The Journal of Chemical Physics 1986, 84, 6328. <https://doi.org/10.1063/1.450725>
  • Reimers J.R., Watts R.O.: The structure and vibrational spectra of small clusters of water molecules. Chemical Physics 1984, 85, 83. <https://doi.org/10.1016/S0301-0104(84)85175-7>
  • Vigasin A. A.: Structure and properties of associates of water. J Struct Chem 1983, 24, 102. <https://doi.org/10.1007/BF00735203>
  • Swanton David J., Bacskay George B., Hush Noel S.: An ab initio SCF calculation of the dipole-moment derivatives and infrared-absorption intensities of the water-dimer molecule. Chemical Physics 1983, 82, 303. <https://doi.org/10.1016/0301-0104(83)85236-7>
  • Worwald C.J., Colling C.N., Smith G.: Thermodynamics of supercritical steam + carbon dioxide mixtures. Fluid Phase Equilibria 1983, 10, 223. <https://doi.org/10.1016/0378-3812(83)80036-3>
  • Slanina Zden?k: Adsorption-complex isomerism and quantum chemical study of gas-solid interactions: A model example. Theoret. Chim. Acta 1982, 60, 589. <https://doi.org/10.1007/BF00549614>