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A first study of diastatides: BeAt2, BAt2 and CAt2

Lee, E. P. F. and Wright, T. G. (2000) A first study of diastatides: BeAt2, BAt2 and CAt2 Chemical Physics Letters, 331, (5-6), pp. 533-537. (doi:10.1016/S0009-2614(00)01187-8).

Record type: Article


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


Local EPrints ID: 19020
ISSN: 0009-2614
PURE UUID: b594e018-4d33-4b7e-a358-567dec8c7740

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Date deposited: 21 Dec 2005
Last modified: 17 Jul 2017 16:34

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Author: E. P. F. Lee
Author: T. G. Wright

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