title: Theoretical study of O2-H2O: potential energy surface, molecular vibrations, and equilibrium constant at atmospheric temperatures.
abstract: The intermolecular potential energy surface of O(2)-H(2)O was investigated at ab initio MP2 and MRSDCI levels using the aug-cc-pVTZ basis set. The vibrational levels were evaluated by numerically solving the Schrödinger equations for the nuclear motions with the ab initio potential functions using one- to three-dimensional finite-element methods. On the basis of the calculated partition functions, the equilibrium constant of the complex, K(p), was studied. The K(p) values at atmospheric temperatures of 200-300 K were found to be 1-2 orders of magnitude less than previous estimates from the harmonic oscillator approximation.
authors.affiliation: Computer Center and Department of Chemistry, Tokyo Metropolitan University, 1-1 Minami-Ohsawa, Hachioji, Tokyo 192-0397, Japan.
authors.forename: Akiyoshi
authors.initials: A
authors.lastname: Sabu
authors.forename: Satomi
authors.initials: S
authors.lastname: Kondo
authors.forename: Ryu
authors.initials: R
authors.lastname: Saito
authors.forename: Yasuko
authors.initials: Y
authors.lastname: Kasai
authors.forename: Kenro
authors.initials: K
authors.lastname: Hashimoto