Variational calculations of rotational--vibrational energy levels of water

Journal Article · Thu Aug 15 04:00:00 EDT 1985 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.449368· OSTI ID:5363143

Chen, C; Maessen, B; Wolfsberg, M

Calculations are carried out of the rotational--vibrational energy levels of H/sub 2/O and D/sub 2/O for J< or =10 by a variational method. The full Watson Hamiltonian is employed, with the potential function in valence displacement coordinates and with the integrations over normal coordinates carried out by Gauss--Hermite quadrature. The basis set consists of products of vibrational functions and symmetric top functions; the vibrational functions diagonalize the Hamiltonian for J = 0. Comparison is made with experiment, and also results obtained with different force fields are compared. The mixing of different vibrational functions into a wave function for a given rotational--vibrational state is studied; mixing is found to be quite prevalent.

• Research Organization: Department of Chemistry, University of California, Irvine, California 92717
• DOE Contract Number: AS03-76ER70188
• OSTI ID: 5363143
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 83:4; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular &amp; Chemical Physics-- Atomic &amp; Molecular Properties &amp; Theory
74 ATOMIC AND MOLECULAR PHYSICS
ENERGY LEVELS
EXCITED STATES
HEAVY WATER
HYDROGEN COMPOUNDS
OXYGEN COMPOUNDS
ROTATIONAL STATES
VARIATIONAL METHODS
VIBRATIONAL STATES
WATER