Published October 1, 1990
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Journal Article
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Singlet-triplet energy gaps in fluorine-substituted methylenes and silylenes
Chicago
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Abstract
We report singlet and triplet state splittings (ΔE_(ST)) for fluorine‐substituted methylenes and silylenes using dissociation‐consistent configuration interaction (CI) (based on generalized valence bond wave functions). These relatively simple CI calculations emphasize correlation consistency between the singlet and triplet states. Values of ΔE_(ST) for CH_2, CF_2, SiH_2, and SiF_2 are in excellent agreement with available experimental results, and we expect the predictions for the other cases CHF (14.5) and SiHF (41.3) to be equally accurate. This result strongly suggests that the correct choice among the experimental values for ΔE_(ST) of CHF is 14.7±0.2 kcal/mol.
Additional Information
© 1990 American Institute of Physics. Received 13 March 1990; accepted 25 January 1990. We wish to acknowledge the partial support of the National Science Foundation under Grant Nos. CHE87-11567 (J.L.B.) and CHE83-18041 (W.A.G.).Attached Files
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Additional details
- Eprint ID
- 31393
- Resolver ID
- CaltechAUTHORS:20120509-153420260
- NSF
- CHE87-11567
- NSF
- CHE83-18041
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2012-05-10Created from EPrint's datestamp field
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2021-11-09Created from EPrint's last_modified field