Shin, Seung Koo and Goddard, William A., III and Beauchamp, J. L. (1990) Singlet-triplet energy gaps in chlorine-substituted methylenes and silylenes. Journal of Physical Chemistry, 94 (18). pp. 6963-6969. ISSN 0022-3654. doi:10.1021/j100381a010. https://resolver.caltech.edu/CaltechAUTHORS:20180801-113134404
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Abstract
The singlet-triplet splittings of chlorine-substituted methylenes and silylenes have been studied by using the ab initio generalized valence bond (GVB) dissociation-consistent configuration interaction (DCCI) method. All chlorine-substituted methylenes and silylenes have singlet ground states, with calculated singlet-triplet splittings of 6.0, 20.5, 35.8, and 55.2 kcal/mo] for CHCl, CCl_2, SiHCl, and SiCl_2, respectively. We expect these results to be within 1 kcal/mo] of experiment. The DCCI result strongly suggests that the correct experimental singlet-triplet splitting of CHCl is 6.4 ± 0.7 kcal/mol. [Photoelectron studies of CHCl^- lead to either 11.4, 8.9, 6.4, 3.9, or 1.4 kcal/mo), depending on assignment.]
| Item Type: | Article | ||||||
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| Additional Information: | © 1990 American Chemical Society. Received: August 11, 1989; In Final Form: March 12, 1990. We acknowledge the support of the National Science Foundation under Grant Nos. CHE87-11567 (J.L.B.) and CHE83-18041 (W.A.G.). | ||||||
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| Issue or Number: | 18 | ||||||
| DOI: | 10.1021/j100381a010 | ||||||
| Record Number: | CaltechAUTHORS:20180801-113134404 | ||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20180801-113134404 | ||||||
| Official Citation: | Singlet-triplet energy gaps in chlorine-substituted methylenes and silylenes. Seung Koo. Shin, William A. Goddard, and J. L. Beauchamp. The Journal of Physical Chemistry 1990 94 (18), 6963-6969 DOI: 10.1021/j100381a010 | ||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||
| ID Code: | 88456 | ||||||
| Collection: | CaltechAUTHORS | ||||||
| Deposited By: | Tony Diaz | ||||||
| Deposited On: | 01 Aug 2018 18:59 | ||||||
| Last Modified: | 16 Nov 2021 00:27 |
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