The heaviest group 2 dihalide: RaAt2
The heaviest group 2 dihalide: RaAt2
High level ab initio calculations, up to (R)CCSD(T) as well as B3LYP have been performed on, radium diastatide, RaAt2, employing effective core potentials augmented with large, flexible valence basis sets. RaAt2 is found to have a bent equilibrium geometry, with a bond angle of similar to134.50, but a very low barrier to linearity. In addition, we performed calculations on the lowest cationic states, and calculate the first adiabatic ionization energy to be 7.41 eV, corresponding to a X(2)B(2) - X(1)A(1) process. We also calculate the energies of the lowest neutral states and find that RaAt2 is likely to absorb in the ultraviolet.
metal-halides, ab-initio, geometry, spectroscopy, potentials, sets, br, cl
176-182
Lee, Edmond P. F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
15 May 2003
Lee, Edmond P. F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
Abstract
High level ab initio calculations, up to (R)CCSD(T) as well as B3LYP have been performed on, radium diastatide, RaAt2, employing effective core potentials augmented with large, flexible valence basis sets. RaAt2 is found to have a bent equilibrium geometry, with a bond angle of similar to134.50, but a very low barrier to linearity. In addition, we performed calculations on the lowest cationic states, and calculate the first adiabatic ionization energy to be 7.41 eV, corresponding to a X(2)B(2) - X(1)A(1) process. We also calculate the energies of the lowest neutral states and find that RaAt2 is likely to absorb in the ultraviolet.
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Published date: 15 May 2003
Keywords:
metal-halides, ab-initio, geometry, spectroscopy, potentials, sets, br, cl
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Local EPrints ID: 20016
URI: http://eprints.soton.ac.uk/id/eprint/20016
ISSN: 0009-2614
PURE UUID: c01cc19e-7efb-4a30-8e4c-136a5daf5459
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Date deposited: 24 Feb 2006
Last modified: 15 Mar 2024 06:21
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Author:
Edmond P. F. Lee
Author:
Timothy G. Wright
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