Shin, Seung Koo and Goddard, William A., III and Beauchamp, J. L. (1990) Singlet-triplet energy gaps in fluorine-substituted methylenes and silylenes. Journal of Chemical Physics, 93 (7). pp. 4986-4993. ISSN 0021-9606. doi:10.1063/1.458636. https://resolver.caltech.edu/CaltechAUTHORS:20120509-153420260
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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.
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| 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.). | |||||||||
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| Subject Keywords: | ELECTRONIC STRUCTURE, ENERGY−LEVEL SPLITTING, CONFIGURATION INTERACTION, METHYLENE RADICALS, SILANES, SILICON FLUORIDES, FLUORINATED ALIPHATIC HYDROCARBONS | |||||||||
| Issue or Number: | 7 | |||||||||
| Classification Code: | PACS: 31.15.V-; 31.15.-p | |||||||||
| DOI: | 10.1063/1.458636 | |||||||||
| Record Number: | CaltechAUTHORS:20120509-153420260 | |||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20120509-153420260 | |||||||||
| Official Citation: | Singlet–triplet energy gaps in fluorine‐substituted methylenes and silylenes Seung Koo Shin, William A. Goddard, and J. L. Beauchamp J. Chem. Phys. 93, 4986 (1990); http://dx.doi.org/10.1063/1.458636 | |||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | |||||||||
| ID Code: | 31393 | |||||||||
| Collection: | CaltechAUTHORS | |||||||||
| Deposited By: | Ruth Sustaita | |||||||||
| Deposited On: | 10 May 2012 18:01 | |||||||||
| Last Modified: | 09 Nov 2021 19:52 |
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