Theoretical study of O2-H2O: potential energy surface, molecular vibrations, and equilibrium constant at atmospheric temperatures.
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.
Sabu
Akiyoshi
A
Computer Center and Department of Chemistry, Tokyo Metropolitan University, 1-1 Minami-Ohsawa, Hachioji, Tokyo 192-0397, Japan.
Kondo
Satomi
S
Saito
Ryu
R
Kasai
Yasuko
Y
Hashimoto
Kenro
K