TITLE

Unitary group based state-selective coupled-cluster method: Comparison of the first order interacting space and the full single and double excitation space approximations

AUTHOR(S)
Li, Xiangzhu; Paldus, Josef
PUB. DATE
June 1995
SOURCE
Journal of Chemical Physics;6/8/1995, Vol. 102 Issue 22, p8897
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
A unitary group based state selective coupled-cluster method, truncated at the first order interacting space and at the full single and double excitation space levels, has been applied to examine a complete dissociation (atomization) of the OH, NH2, CH3, and CN radicals. These molecules were chosen to model various bond breaking processes, including the dissociation of one, two, and three single bonds as well as of a multiple (triple) bond. In all cases the coupled-cluster expansion employing the full single and double excitation space represents an improvement over the interacting space approximation. Although this improvement is more significant for geometries involving stretched bonds than for the equilibrium ones, it is found to be rather small in all cases that were examined. © 1995 American Institute of Physics.
ACCESSION #
7624270

 

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