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An Ab Initio Calculation of the Low-Frequency Vibrational Energies of the HCl Dimer

✍ Scribed by P.C. Gomez; P.R. Bunker; A. Karpfen; H. Lischka

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 354 KB
Volume: 166
Category: Article
ISSN: 0022-2852
DOI: 10.1006/jmsp.1994.1207

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✦ Synopsis

With the two (\mathrm{HCl}) bond lengths held fixed at the monomer vibrational ground state value ( (r_{0}) (=1.284 \dot{\AA})) we have calculated a four-dimensional ab initio potential energy surface of the (\mathrm{HCl}) dimer at 400 nuclear geometries covering energies within (1000 \mathrm{~cm}^{-1}) of the minimum. The electronic basis set is larger than that used earlier (A. Karpfen, P. R. Bunker, and P. Jensen, Chem. Phys. 149, 299-309, (1991) to obtain a surface on which dynamical calculations were carried out. We calculate the lowest 33 vibrational energies ( up to (230 \mathrm{~cm}^{-1}) ) involving the four largeamplitude modes on this surface using an adiabatic separation of the van der Waals stretching coordinate from the three large-amplitude bending coordinates (following S. C. Althorpe, D. C. Clary. and P. R. Bunker, Chem. Phys. Lett. 187, 345-353, (1991), and we contrast the results with those obtained using electrostatic potentials. (ci, 1994 Academic Press, Inc.

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