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Collect. Czech. Chem. Commun. 1979, 44, 3458-3463

The dimer (HCl)2: Stationary points on the SCF 4-31G energy hypersurface and the role of entropy in the dimer formation

Pavel Hobzaa, Petr Čárskyb and Rudolf Zahradníkb

a Institute of Hygiene and Epidemiology, Centre of Industrial Hygiene and Occupational Diseases, 100 42 Prague 10
b J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 121 38 Prague 2

Crossref Cited-by Linking

  • Imura K., Ohoyama H., Naaman R., Che D.-C., Hashinokuchi M., Kasai T.: Tunneling motion in (HCl)2 hydrogen-bonded dimer probed by electrostatic hexapole and Doppler-selected TOF measurement for the internal energy distribution of [ClHCl]. Journal of Molecular Structure 2000, 552, 137. <>
  • Imura K., Kasai T., Ohoyama H., Naaman R.: Focusing of DCl and HCl dimers by an electrostatic hexapole field: The role of the tunneling motion. The Journal of Chemical Physics 1999, 110, 355. <>
  • Naaman Ron, Vager Zeev: Dipole moment of nonrigid molecular systems: The dipole moment of hydrochloric dimers. The Journal of Chemical Physics 1999, 110, 359. <>
  • Imura K., Kasai T., Ohoyama H., Takahashi H., Naaman R.: Experimental determination of the dipole moment of HCl dimer using an electrostatic hexapole field. Chemical Physics Letters 1996, 259, 356. <>
  • Heidrich Dietmar, Van Eikema Hommes Nicolaas J. R., Von Ragué Schleyer Paul: Ab initio models for multiple‐hydrogen exchange: Comparison of cyclic four‐ and six‐center systems. J Comput Chem 1993, 14, 1149. <>
  • Quack Martin, Suhm Martin A.: Potential energy surfaces, quasiadiabatic channels, rovibrational spectra, and intramolecular dynamics of (HF)2 and its isotopomers from quantum Monte Carlo calculations. The Journal of Chemical Physics 1991, 95, 28. <>
  • Hannachi Y., Silvi B., Palmer Michael H., Riera A.: Structure and bonding of hydrogen halide complexes: An ab initio calculation of the 1:1 species. Journal of Molecular Structure: THEOCHEM 1989, 200, 483. <>
  • Moazzen-Ahmadi N., McKellar A.R.W., Jonhs J.W.C.: Far-infrared observations of rotation-tunneling and torsional transitions in the HCl dimer. Chemical Physics Letters 1988, 151, 318. <>
  • Lukovits Istv��n, Ivanov Petko M., Pojarlieff Ivan G.: Theoretical investigation of inclusion complexes of ��-cyclodextrin with alcohols. Journal of Molecular Structure: THEOCHEM 1988, 170, 249. <>
  • Latajka Zdzisław, Scheiner Steve: Structure, energetics and vibrational spectra of H-bonded systems. Dimers and trimers of HF and HCl. Chemical Physics 1988, 122, 413. <>
  • Clavero Carmen, Duran Miquel, Lledós Agustí, Ventura Oscar N., Bertrán Juan: Theoretical study of the addition of hydrogen halides to olefins: A comparison between (HCl)2 and (HF)2 additions to ethylene. J Comput Chem 1987, 8, 481. <>
  • Latajka Zdzisl/aw, Scheiner Steve: Structure, energetics, and vibrational spectrum of H2O–HCl. The Journal of Chemical Physics 1987, 87, 5928. <>
  • Zahradník Rudolf, Hobza Pavel: Weak intermolecular interactions: Statics and dynamics. Int J of Quantum Chemistry 1986, 29, 663. <>
  • Frisch Michael J., Del Bene Janet E., Binkley J. Stephen, Schaefer Henry F.: Extensive theoretical studies of the hydrogen-bonded complexes (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H−, and (NH3)2. The Journal of Chemical Physics 1986, 84, 2279. <>
  • Pine A. S., Howard B. J.: Hydrogen bond energies of the HF and HCl dimers from absolute infrared intensities. The Journal of Chemical Physics 1986, 84, 590. <>
  • LoBue James M., Rice Jane K., Blake Thomas A., Novick Stewart E.: Determination of the structure of HCl BF3. The Journal of Chemical Physics 1986, 85, 4261. <>
  • Silvi B., Allavena M.: Effect of dimerization on Raman intensities: An SCF ab initio study of (HCl)2. J Raman Spectroscopy 1985, 16, 7. <>
  • Lochmann Rainer, Weller Thilo: Möglichkeiten und Grenzen der Berechnung intra‐ und intermolekularer Wechselwirkungen und magnetischer Eigenschaften von Molekülen mittels des PCILO‐Verfahrens. Zeitschrift fuer Chemie 1985, 25, 126. <>
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  • Ohashi N., Pine A. S.: High resolution spectrum of the HCl dimer. The Journal of Chemical Physics 1984, 81, 73. <>
  • Hobza P., Zahradník R.: Van der Waals molecules: Quantum chemistry, physical properties, and reactivity. Int J of Quantum Chemistry 1983, 23, 325. <>
  • Bouteiller Y., Allavena M., Leclercq J.M.: Cubic and quartic force constants of some stretching and out-of-plane bending modes of the FH…OH2 complex: A three-dimensional hypersurface analysis. Chemical Physics Letters 1983, 99, 432. <>
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  • Allavena M., Silvi Bernard, Cipriani Joseph: The in-equivalence of the HCl molecules in (HCl)2: An SCF a b i n i t i o calculation. The Journal of Chemical Physics 1982, 76, 4573. <>
  • Slanina Zdeněk: The role of the “less stable minimum-energystructure” in evaluation of the characteristics of the HF-HCI van der waals system. Chemical Physics Letters 1981, 82, 33. <>
  • Hobza P., Szczȩśniak M.M., Latajka Z.: HF-ClF: minima on the 4-31G and 4-31G* energy hypersurfaces and thermodynamics of formation. Chemical Physics Letters 1981, 82, 469. <>
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  • Hobza P., Szczȩśniak M.M., Latajka Z.: HF-HCl: stationary points on the scf energy hypersurface and thermodynamics of formation. Chemical Physics Letters 1980, 74, 248. <>