Journal article
Semiempirical Molecular-Orbital Theory of Molecular Spectra. II. Approximate Open-Shell Theory
Abstract
An approximate open-shell theory, based on the CNDO method, has been developed and applied to the calculation of the excited-state molecular parameters of several small polyatomic molecules. The key feature of this theory is that it optimizes the molecular orbitals for the excited-state electron configuration. A comparison of the results of this theory with those of a virtual-orbital theory [H. W. Kroto and D. P. Santry, J. Chem. Phys. 47, 792, …
Authors
Kroto HW; Santry DP
Journal
The Journal of Chemical Physics, Vol. 47, No. 8, pp. 2736–2743
Publisher
AIP Publishing
Publication Date
October 15, 1967
DOI
10.1063/1.1712291
ISSN
0021-9606