Preliminary calculations on the Na-N-2 complex
Preliminary calculations on the Na-N-2 complex
High-level, RCCSD(T), calculations are performed on the molecular complex formed between a Na(S-2) atom and a N-2(X(1)Sigma(g)(+)) 9 molecule, using large basis sets. The complex is found to have a linear global minimum, with a D, value of only 24 cm(-1). The zeropoint energy is estimated to be around 16 cm(-1), suggesting that this is a very floppy complex. In addition, a T-shaped saddle-point lies only 7.5 cm(-1) above the potential energy minimum.
surface, nan2
187-191
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
1 July 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)
Preliminary calculations on the Na-N-2 complex.
Chemical Physics Letters, 392 (1-3), .
(doi:10.1016/j.cplett.2004.05.060).
Abstract
High-level, RCCSD(T), calculations are performed on the molecular complex formed between a Na(S-2) atom and a N-2(X(1)Sigma(g)(+)) 9 molecule, using large basis sets. The complex is found to have a linear global minimum, with a D, value of only 24 cm(-1). The zeropoint energy is estimated to be around 16 cm(-1), suggesting that this is a very floppy complex. In addition, a T-shaped saddle-point lies only 7.5 cm(-1) above the potential energy minimum.
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Published date: 1 July 2004
Additional Information:
Short communication
Keywords:
surface, nan2
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Local EPrints ID: 20265
URI: http://eprints.soton.ac.uk/id/eprint/20265
ISSN: 0009-2614
PURE UUID: f2c3f423-4e70-47e6-877d-8ac4f5a67900
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Date deposited: 16 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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