Ground state and heat of formation of MgB2
Ground state and heat of formation of MgB2
A survey of the low-lying states of the MgB2 and MgBB molecules is made, and it is found that different levels of theory lead to different calculated ground states. By employing high-level, up to RCCSD(T)/augcc-pCVQZ, ab initio calculations, we conclude that the lowest energy structure is a T-shaped X(1)A(1), state, but that there is a a(3)B(1) state lying within 1. kcal mol(-1) higher in energy, with (3)Sigma(-) and (5)Sigma(-) MgBB states lying similar to12 kcal mol(-1) above that. The ground state is confirmed at the CASSCF+MRCI+Q level. We also calculate DeltaH(f)[MgB2(X(1)A(1))], obtaining a value of 194 +/- 5 kcal mol(-1).
magnesium diboride
7424-7428
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
9 September 2004
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
Lee, Edmond P.F. and Wright, Timothy G.
(2004)
Ground state and heat of formation of MgB2.
Journal of Physical Chemistry A, 108 (36), .
(doi:10.1021/jp0474677).
Abstract
A survey of the low-lying states of the MgB2 and MgBB molecules is made, and it is found that different levels of theory lead to different calculated ground states. By employing high-level, up to RCCSD(T)/augcc-pCVQZ, ab initio calculations, we conclude that the lowest energy structure is a T-shaped X(1)A(1), state, but that there is a a(3)B(1) state lying within 1. kcal mol(-1) higher in energy, with (3)Sigma(-) and (5)Sigma(-) MgBB states lying similar to12 kcal mol(-1) above that. The ground state is confirmed at the CASSCF+MRCI+Q level. We also calculate DeltaH(f)[MgB2(X(1)A(1))], obtaining a value of 194 +/- 5 kcal mol(-1).
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Published date: 9 September 2004
Keywords:
magnesium diboride
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Local EPrints ID: 20264
URI: http://eprints.soton.ac.uk/id/eprint/20264
ISSN: 1089-5639
PURE UUID: b6a787ac-e88c-4753-9c0f-156a618ef88d
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Date deposited: 20 Feb 2006
Last modified: 15 Mar 2024 06:23
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Author:
Edmond P.F. Lee
Author:
Timothy G. Wright
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