Spectroscopy and thermodynamics of LiS/NaS (X²? and A²?+) and LiS+/NaS+(X³?¯and A³?)
Spectroscopy and thermodynamics of LiS/NaS (X²? and A²?+) and LiS+/NaS+(X³?¯and A³?)
Potential energy curves are calculated for the X(2)Pi and A(2)Sigma(+), states of LiS and NaS and the X(3)Sigma(-) and A(3)Pi states of LiS+ and NaS+. The RCCSD(T)/aug-cc-pVXZ levels of theory are employed (X = Q, 5 and infinity), where the infinityZ results are obtained at each bond distance, R, employing a two-point extrapolation to the basis set limit. From the three sets of curves, spectroscopic constants, ionization and dissociation energies are derived. Comparison is made to available experimental and calculational results.
basis-set convergence, correlated calculations, microwave-spectrum, diatomic-molecules, energies, alkali, state, ions, nao, lio
194-199
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
11 October 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)
Spectroscopy and thermodynamics of LiS/NaS (X²? and A²?+) and LiS+/NaS+(X³?¯and A³?).
Chemical Physics Letters, 397 (1-3), .
(doi:10.1016/j.cplett.2004.08.104).
Abstract
Potential energy curves are calculated for the X(2)Pi and A(2)Sigma(+), states of LiS and NaS and the X(3)Sigma(-) and A(3)Pi states of LiS+ and NaS+. The RCCSD(T)/aug-cc-pVXZ levels of theory are employed (X = Q, 5 and infinity), where the infinityZ results are obtained at each bond distance, R, employing a two-point extrapolation to the basis set limit. From the three sets of curves, spectroscopic constants, ionization and dissociation energies are derived. Comparison is made to available experimental and calculational results.
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Published date: 11 October 2004
Keywords:
basis-set convergence, correlated calculations, microwave-spectrum, diatomic-molecules, energies, alkali, state, ions, nao, lio
Identifiers
Local EPrints ID: 20263
URI: http://eprints.soton.ac.uk/id/eprint/20263
ISSN: 0009-2614
PURE UUID: 9ed0f93f-412b-4f3a-8a9f-1a219db46293
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Date deposited: 20 Feb 2006
Last modified: 15 Mar 2024 06:23
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Contributors
Author:
Edmond P.F. Lee
Author:
Timothy G. Wright
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