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

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)]


Published in:
Chemical Physics Letters, 227, 4-5, 390-5
Year:
1994
Laboratories:




 Record created 2006-02-27, last modified 2018-03-17


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