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An ab initio calculation of the stretching energies for the HF dimer

✍ Scribed by Bunker, P. R.; Jensen, Per; Karpfen, Alfred; Kofranek, Manfred; Lischka, Hans

Book ID: 120382965
Publisher: American Institute of Physics
Year: 1990
Tongue: English
Weight: 927 KB
Volume: 92
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.458229

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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 \math

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## Abstract The interaction energy between two water molecules A and B is calculated by the method described in Paper I [1], previously applied for the interaction between two helium atoms (Paper II) [2]. This interaction energy is obtained as the difference between the energies of the complex (A +