A test of the validity of nonbonded potential energy functions: The ability of an empirical energy function to reproduce the structure and low-frequency vibrations of a flexible molecule in a van der Waals crystal

N. E. Schlotter; Brace Hudson

doi:10.1021/j100277a004

A test of the validity of nonbonded potential energy functions: The ability of an empirical energy function to reproduce the structure and low-frequency vibrations of a flexible molecule in a van der Waals crystal

N. E. Schlotter, Brace Hudson

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

The low-frequency vibrations of the flexible molecule tetraphenylmethane in its crystalline state are calculated and compared with experiment. This case was selected for a test of an empirical potential function because of the availability of unambiguous assignments for a large number of low-frequency vibrations. Many of these vibrations are expected to be mixtures of internal and external motions. The dynamic lattice calculation performed with the QCFF-PI procedure employed no adjustment of the parameters of the semiempirical potential function determined in previous studies. Excellent agreement is observed between the calculated and observed structure and 14 vibrations below 160 cm^-1.

Original language	English (US)
Pages (from-to)	719-721
Number of pages	3
Journal	Journal of Physical Chemistry
Volume	90
Issue number	5
DOIs	https://doi.org/10.1021/j100277a004
State	Published - 1986
Externally published	Yes

ASJC Scopus subject areas

General Engineering
Physical and Theoretical Chemistry

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A test of the validity of nonbonded potential energy functions: The ability of an empirical energy function to reproduce the structure and low-frequency vibrations of a flexible molecule in a van der Waals crystal. / Schlotter, N. E.; Hudson, Brace.
In: Journal of Physical Chemistry, Vol. 90, No. 5, 1986, p. 719-721.

Research output: Contribution to journal › Article › peer-review

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abstract = "The low-frequency vibrations of the flexible molecule tetraphenylmethane in its crystalline state are calculated and compared with experiment. This case was selected for a test of an empirical potential function because of the availability of unambiguous assignments for a large number of low-frequency vibrations. Many of these vibrations are expected to be mixtures of internal and external motions. The dynamic lattice calculation performed with the QCFF-PI procedure employed no adjustment of the parameters of the semiempirical potential function determined in previous studies. Excellent agreement is observed between the calculated and observed structure and 14 vibrations below 160 cm-1.",

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N2 - The low-frequency vibrations of the flexible molecule tetraphenylmethane in its crystalline state are calculated and compared with experiment. This case was selected for a test of an empirical potential function because of the availability of unambiguous assignments for a large number of low-frequency vibrations. Many of these vibrations are expected to be mixtures of internal and external motions. The dynamic lattice calculation performed with the QCFF-PI procedure employed no adjustment of the parameters of the semiempirical potential function determined in previous studies. Excellent agreement is observed between the calculated and observed structure and 14 vibrations below 160 cm-1.

AB - The low-frequency vibrations of the flexible molecule tetraphenylmethane in its crystalline state are calculated and compared with experiment. This case was selected for a test of an empirical potential function because of the availability of unambiguous assignments for a large number of low-frequency vibrations. Many of these vibrations are expected to be mixtures of internal and external motions. The dynamic lattice calculation performed with the QCFF-PI procedure employed no adjustment of the parameters of the semiempirical potential function determined in previous studies. Excellent agreement is observed between the calculated and observed structure and 14 vibrations below 160 cm-1.

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A test of the validity of nonbonded potential energy functions: The ability of an empirical energy function to reproduce the structure and low-frequency vibrations of a flexible molecule in a van der Waals crystal

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