Singlet–triplet energy gaps in fluorine-substituted methylenes and silylenes
Shin, Seung Koo ; Goddard, William A. ; Beauchamp, J. L.
College Park, Md. : American Institute of Physics (AIP)
Published 1990
College Park, Md. : American Institute of Physics (AIP)
Published 1990
| ISSN: |
1089-7690
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|---|---|
| Source: |
AIP Digital Archive
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| Topics: |
Physics
Chemistry and Pharmacology
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| Notes: |
We report singlet and triplet state splittings (ΔEST) 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 ΔEST for CH2, CF2, SiH2, and SiF2 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 ΔEST of CHF is 14.7±0.2 kcal/mol.
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| Type of Medium: |
Electronic Resource
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| URL: |