A first study of diastatides: BeAt2, BAt2 and CAt2
A first study of diastatides: BeAt2, BAt2 and CAt2
Effective core potentials (ECPs) augmented with large, flexible valence basis sets (tested on HAt) have been used to obtain the geometries and harmonic vibrational frequencies of the diastatide compounds BeAt2, BAt2 and CAt2 for the first time. For CAt2, the ground electronic state is calculated to be the (A) over tilde (1)A(1) state, and the lowest singlet-triplet gap is calculated to be larger than that of CI2, which is against expectations based upon electronegativity.
ab-initio, cl, br, pseudopotentials, potentials, accuracy, energy, cation, state, sets
533-537
Lee, E. P. F.
444375ff-0e52-40cc-a95a-dcaec2415236
Wright, T. G.
824d7a66-3c2a-45cf-b854-d8eaa58db9dc
8 December 2000
Lee, E. P. F.
444375ff-0e52-40cc-a95a-dcaec2415236
Wright, T. G.
824d7a66-3c2a-45cf-b854-d8eaa58db9dc
Lee, E. P. F. and Wright, T. G.
(2000)
A first study of diastatides: BeAt2, BAt2 and CAt2.
Chemical Physics Letters, 331 (5-6), .
(doi:10.1016/S0009-2614(00)01187-8).
Abstract
Effective core potentials (ECPs) augmented with large, flexible valence basis sets (tested on HAt) have been used to obtain the geometries and harmonic vibrational frequencies of the diastatide compounds BeAt2, BAt2 and CAt2 for the first time. For CAt2, the ground electronic state is calculated to be the (A) over tilde (1)A(1) state, and the lowest singlet-triplet gap is calculated to be larger than that of CI2, which is against expectations based upon electronegativity.
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Published date: 8 December 2000
Keywords:
ab-initio, cl, br, pseudopotentials, potentials, accuracy, energy, cation, state, sets
Identifiers
Local EPrints ID: 19020
URI: http://eprints.soton.ac.uk/id/eprint/19020
ISSN: 0009-2614
PURE UUID: b594e018-4d33-4b7e-a358-567dec8c7740
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Date deposited: 21 Dec 2005
Last modified: 15 Mar 2024 06:10
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Author:
E. P. F. Lee
Author:
T. G. Wright
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