THE POTENTIAL-ENERGY SURFACE AND THE HIGHLY EXCITED VIBRATIONAL BAND ORIGINS OF THE WATER MOLECULE

Authors
XIE DQ YAN GS
Citation
Dq. Xie et Gs. Yan, THE POTENTIAL-ENERGY SURFACE AND THE HIGHLY EXCITED VIBRATIONAL BAND ORIGINS OF THE WATER MOLECULE, Chemical physics letters, 248(5-6), 1996, pp. 409-413
Citations number
21
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
248
Issue
5-6
Year of publication
1996
Pages
409 - 413
Database
ISI
SICI code
0009-2614(1996)248:5-6<409:TPSATH>2.0.ZU;2-S
Abstract
The potential energy surface for the electronic ground state of the wa ter molecule is optimized by means of a variational procedure using th e exact vibrational Hamiltonian in the bond length-bond angle coordina tes. In the optimization, Jensen's potential energy function (J. Mol. Spectry. 133 (1989) 438) is taken as the starting point and the recent ly observed band origins below 22000 cm(-1) given by Rothman and co-wo rkers (J. Quantum Spectry. Radiative Transfer 48 (1992) 469) are invol ved. The standard deviation of this fitting for the 70 vibrational lev els is 1.171 cm(-1).