TITLE

Ab initio configuration interaction determination of the overtone vibrations of methyleneimine in

AUTHOR(S)
Pouchan, Claude; Zaki, Khalil
PUB. DATE
July 1997
SOURCE
Journal of Chemical Physics;7/8/1997, Vol. 107 Issue 2, p342
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Discusses the use of ab initio configuration interaction potential function calculated from a 6-311G[sup **] basis set at a MP2 level of theory to compute the vibrational energy levels of methyleneimine CH[sup 2]NH between 2800 and 3200 cm[sup -1]. Potential energy surface; Harmonic oscillator functions; Diagonalization of the final generated subspace.
ACCESSION #
4374684

 

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