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Singlet-triplet energy gaps in fluorine-substituted methylenes and silylenes

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. http://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.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.458636DOIUNSPECIFIED
http://jcp.aip.org/resource/1/jcpsa6/v93/i7/p4986_s1PublisherUNSPECIFIED
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.).
Funders:
Funding AgencyGrant Number
NSFCHE87-11567
NSFCHE83-18041
Subject Keywords:ELECTRONIC STRUCTURE, ENERGY−LEVEL SPLITTING, CONFIGURATION INTERACTION, METHYLENE RADICALS, SILANES, SILICON FLUORIDES, FLUORINATED ALIPHATIC HYDROCARBONS
Classification Code:PACS: 31.15.V-; 31.15.-p
Record Number:CaltechAUTHORS:20120509-153420260
Persistent URL:http://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:26 Dec 2012 15:11

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