CI STUDY OF THE WATER DIMER POTENTIAL SURFACE
Loading...
Date
1975
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
Potential energies of the water dimer in various geometrical configurations have been calculated with a configuration-interaction method. The potential minima for the linear, cyclic, and bifurcated water dimers are found to be $-5.6(-1.1)$, $-4.9(-1, 2)$, and $-4.2(-0.9)$ kcal/mole, respectively (quantities in parentheses are the correlation effects). The cyclic dimer is found to have the shortest equilibrium 0-0 distance, 2.87 {\AA}, followed by 2.98 {\AA} for the linear and 3.01 {\AA} for the bifurcated. The computational method used and analysis of the correlation effects on the dimer potential in terms of the inter- and intra-molecular contributions will also be presented and discussed.
Description
Permanent address of O. Matsuoka: University of Electro-Communication, Chofu, Tokyo, Japan.""
Author Institution: IBM Research Laboratory,
Author Institution: IBM Research Laboratory,