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Dihedral angle distribution in liquid n-butane: Molecular dynamics simulations (1986)

Wielopolski, P. A. ; Smith, E. R.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 84 (1986), S. 6940-6942

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: We report molecular dynamics simulations of n-butane at the B1 state point of Ryckaert and Bellemans [Chem. Phys. Lett. 30, 23 (1975); Discuss. Chem. Soc. 6, 695 (1978)]. The results confirm those of Edberg et al. (preceding paper) in that we found 58.5±1.0% of the molecules in the trans state as opposed to the value of 54% reported by Ryckaert and Bellemans.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.450614

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