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

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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.

Original languageEnglish (US)
Pages (from-to)719-721
Number of pages3
JournalJournal of Physical Chemistry
Volume90
Issue number5
DOIs
StatePublished - Jan 1 1986

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ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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