Calculation of excited-state geometries using molecular orbital theories
- 1 January 1970
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society D: Chemical Communications
- No. 4,p. 199
- https://doi.org/10.1039/c29700000199
Abstract
Molecular orbital theories which neglect overlap integrals underestimate geometry changes in excited states of molecules.Keywords
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