CI STUDY OF THE WATER DIMER POTENTIAL SURFACE

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Title: CI STUDY OF THE WATER DIMER POTENTIAL SURFACE
Creators: Matsuoka, O.; Yoshimine, M.; Clementi, E.
Issue Date: 1975
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,
URI: http://hdl.handle.net/1811/9453
Other Identifiers: 1975-TD-02
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