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  4. The performance of density functional methods for the description of weak interaction potentials. The torsional potential of butane
 
research article

The performance of density functional methods for the description of weak interaction potentials. The torsional potential of butane

Roethlisberger, Ursula  
•
Klein, Michael L.
1994
Chemical Physics Letters

The torsional potential about the central C-C bond in n-butane was investigated as a test case to probe the capability of d. functional methods for the description of weak interaction potentials. Calcns. were performed within the local d. approxn. as well as with gradient cor. models. Apart from a slight underestn. of the gauche-trans energy difference (DEGT = 0.4-0.5 kcal/mol) the local d. approxn. generates a potential energy surface in excellent agreement with the most elaborate correlated quantum-chem. methods currently available. The inclusion of gradient corrections compensates the underestn. of the gauche-trans energy difference (DEGT = 0.8-0.9 kcal/mol). [on SciFinder (R)]

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Type
research article
DOI
10.1016/0009-2614(94)00852-3
Author(s)
Roethlisberger, Ursula  
Klein, Michael L.
Date Issued

1994

Publisher

Elsevier

Published in
Chemical Physics Letters
Volume

227

Issue

4-5

Start page

390

End page

395

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
Available on Infoscience
February 27, 2006
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/226134
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