Singlet-triplet energy gaps in fluorine-substituted methylenes and silylenes
Seung Koo Shin, William A. Goddard III, J. L. Beauchamp
1990J. Chem. Phys., 93(7), 4986-499349cited
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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Cite this publication
Shin, S. K., III, W. A. G., & Beauchamp, J. L. (1990). Singlet-triplet energy gaps in fluorine-substituted methylenes and silylenes. *J. Chem. Phys.*, *93*(7), 4986-4993. https://doi.org/10.1063/1.458636