The lowest singlet-triplet gap in CCl2, CBr2 and CI2
The lowest singlet-triplet gap in CCl2, CBr2 and CI2
High-level ab initio calculations are performed to determine the lowest singlet-triplet (S-T) gap in CCl2, CBr2 and CI2. For CCI2 all-electron basis sets are used. For CBr2 all-electron and effective core potential (ECP) basis sets are used, whilst for CI2 only ECP basis sets are used. Methods up to CCSD(T) are employed, as well as the B3LYP method. The conclusions are that for CCl2 the S-T gap is 20 +/- 1 kcal mol(-1) and that the gaps for CBr2 and CI2 are 17 +/- 2 kcal mol(-1) and 9 +/- 2 kcal mol(-1), respectively. Some comments are made regarding the disagreement with recent photodetachment studies.
ab-initio, chemistry, spectra, dibromocarbene, halocarbenes, potentials, methylene, energy
143-150
Lee, E. P. F.
444375ff-0e52-40cc-a95a-dcaec2415236
Dyke, J. M.
42960400-b7de-4c53-810c-76a758fc3ac5
Wright, T. G.
824d7a66-3c2a-45cf-b854-d8eaa58db9dc
11 August 2000
Lee, E. P. F.
444375ff-0e52-40cc-a95a-dcaec2415236
Dyke, J. M.
42960400-b7de-4c53-810c-76a758fc3ac5
Wright, T. G.
824d7a66-3c2a-45cf-b854-d8eaa58db9dc
Lee, E. P. F., Dyke, J. M. and Wright, T. G.
(2000)
The lowest singlet-triplet gap in CCl2, CBr2 and CI2.
Chemical Physics Letters, 326 (1-2), .
(doi:10.1016/S0009-2614(00)00737-5).
Abstract
High-level ab initio calculations are performed to determine the lowest singlet-triplet (S-T) gap in CCl2, CBr2 and CI2. For CCI2 all-electron basis sets are used. For CBr2 all-electron and effective core potential (ECP) basis sets are used, whilst for CI2 only ECP basis sets are used. Methods up to CCSD(T) are employed, as well as the B3LYP method. The conclusions are that for CCl2 the S-T gap is 20 +/- 1 kcal mol(-1) and that the gaps for CBr2 and CI2 are 17 +/- 2 kcal mol(-1) and 9 +/- 2 kcal mol(-1), respectively. Some comments are made regarding the disagreement with recent photodetachment studies.
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Published date: 11 August 2000
Keywords:
ab-initio, chemistry, spectra, dibromocarbene, halocarbenes, potentials, methylene, energy
Identifiers
Local EPrints ID: 18980
URI: http://eprints.soton.ac.uk/id/eprint/18980
ISSN: 0009-2614
PURE UUID: 8637d023-02a4-480a-a86e-0d19c11c9af4
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Date deposited: 21 Dec 2005
Last modified: 15 Mar 2024 06:09
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Contributors
Author:
E. P. F. Lee
Author:
J. M. Dyke
Author:
T. G. Wright
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