Force-constant computations in cartesian coordinates. Elimination of translational and rotational contributions

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Abstract

A projection method is described for elimination of spurious contributions to calculated cartesian force constants which give rise to non-zero frequencies for translational and rotational modes and which may cause errors in vibrational frequencies. Illustrative calculations for water monomer (in STO-3G) and water dimer (in 4-31G) are discussed. The preference for deuterium-bonded versus hydrogen-bonded isotopomeric water -dimer structures is demonstrated by calculations which satisfy the Teller-Redlich product rule provided that projected force constants are employed.

Original languageEnglish
Pages (from-to)275-284
Number of pages10
JournalJournal of Molecular Structure: THEOCHEM
Volume94
Issue number3-4
DOIs
Publication statusPublished - 1 Jul 1983

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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