Premium
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.