Vibrational calculations on water with improved force fields | Zendy

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Vibrational calculations on water with improved force fields

Author(s) -

Huang MingJu

Publication year - 1992

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560440838

Subject(s) - ab initio , hamiltonian (control theory) , harmonic oscillator , potential energy surface , potential energy , atomic physics , chemistry , physics , computational chemistry , quantum mechanics , mathematics , mathematical optimization

By using the full Watson Hamiltonian and a variational technique, the lower‐lying vibrational state energies ( J = 0) of H 2 O, HDO, D 2 O, HTO, DTO, and T 2 O are calculated from a high‐level ab initio potential energy surface. The basis functions are products of one‐dimensional harmonic oscillator functions. Comparison is made with experiment, and also with results obtained from different theoretical techniques. © 1992 John Wiley & Sons, Inc.

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