TITLE

An initio statistical thermodynamical models for the computation of third-law entropies

AUTHOR(S)
East, Allan L.L.; Radom, Leo
PUB. DATE
April 1997
SOURCE
Journal of Chemical Physics;4/22/1997, Vol. 106 Issue 16, p6655
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Computes third-law gas-phase statistical entropies for a variety of closed-shell singlet state species using standard formula based on canonical partition functions. Levels of ab initio theory; Levels of approximation for internal moments of inertia; Selection of potential functions for rotor-rotor coupling; Theoretical models for computing entropies.
ACCESSION #
4266760

 

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