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), 533-537. (doi:10.1016/S0009-2614(00)01187-8)
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Official URL: http://dx.doi.org/10.1016/S0009-2614(00)01187-8
Description/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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ab-initio, cl, br, pseudopotentials, potentials, accuracy, energy, cation, state, sets |
| Related URLs: | http://dx.doi.org/10.1016/S000...00)01187-8 |
| Subjects: | Q Science Q Science > QD Chemistry |
| Divisions: | University Structure - Pre August 2011 > School of Chemistry |
| ePrint ID: | 19020 |
| URI: | http://eprints.soton.ac.uk/id/eprint/19020 |
| Deposited On: | 21 Dec 2005 |
| Last Modified: | 01 Jun 2011 14:34 |
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