Simple quantitative molecular orbital methods used in connection with photoelectron spectroscopy

Authors :: P. J. Roberts
Neville V. Richardson
A.F. Orchard
Stephen D. Evans
P.A. Cox
Source :: Faraday Discussions of the Chemical Society. 54:26
Publication Year :: 1972
Publisher :: Royal Society of Chemistry (RSC), 1972.
Abstract: The usefulness of certain molecular orbital theories in the prediction of molecular ionization energies is investigated. A simple Huckel treatment offers definite advantages over the more imposing CNDO method. The ab initio FSGO method of Frost is unreliable quantitatively.

Subjects :: CNDO/2
X-ray photoelectron spectroscopy
Chemistry
Simple (abstract algebra)
Physics::Atomic and Molecular Clusters
Ab initio
Molecular orbital
Ionization energy
Atomic physics
Molecular physics
Fragment molecular orbital
Connection (mathematics)

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