TITLE

Ab initio quantum chemical calculation of electron transfer matrix elements for large molecules

AUTHOR(S)
Yu Zhang, Linda; Friesner, Richard A.; Murphy, Robert B.
PUB. DATE
July 1997
SOURCE
Journal of Chemical Physics;7/8/1997, Vol. 107 Issue 2, p450
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Reports on the development of an ab initio quantum chemical approach to the calculation of electron transfer matrix elements for large molecules. Use of diabatic state formalism and pseudospectral numerical methods; Development of the theory at Hartree-Fock level; Construction of wave functions.
ACCESSION #
4374716

 

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