TITLE

Analytic energy gradients for the equation-of-motion coupled-cluster method: Implementation and application to the HCN/HNC system

AUTHOR(S)
Stanton, John F.; Gauss, Jürgen
PUB. DATE
March 1994
SOURCE
Journal of Chemical Physics;3/15/1994, Vol. 100 Issue 6, p4695
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
A recently developed theory for calculating analytic first derivatives of the energy for excited states treated by the equation-of-motion coupled-cluster (EOM-CC) method has been implemented and applied to study potential energy surfaces in the HCN/HNC system. The EOM-CC singles and doubles (EOM-CCSD) approximation is used to predict equilibrium structures, energies, dipole moments, harmonic vibrational frequencies and infrared intensities of HCN and HNC isomers in both the A 1A‘ and B 1A’ excited states. In addition, the activated complex for HCN→HNC isomerization in these states is investigated theoretically for the first time.
ACCESSION #
7642854

 

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