Publication

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

1994
Journal Articles

Abstract

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)]

Official source

https://infoscience.epfl.ch/entities/publication/70cf911f-78b6-42f4-b1a5-c2071e7e0738

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1994
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/70cf911f-78b6-42f4-b1a5-c2071e7e0738

About this result

Related concepts (32)

Density functional theory

Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.

Strain (chemistry)

In chemistry, a molecule experiences strain when its chemical structure undergoes some stress which raises its internal energy in comparison to a strain-free reference compound. The internal energy of a molecule consists of all the energy stored within it. A strained molecule has an additional amount of internal energy which an unstrained molecule does not. This extra internal energy, or strain energy, can be likened to a compressed spring.

Conformational isomerism

In chemistry, conformational isomerism is a form of stereoisomerism in which the isomers can be interconverted just by rotations about formally single bonds (refer to figure on single bond rotation). While any two arrangements of atoms in a molecule that differ by rotation about single bonds can be referred to as different conformations, conformations that correspond to local minima on the potential energy surface are specifically called conformational isomers or conformers.

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

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