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

Ian H. Williams

doi:10.1016/0166-1280(83)80135-3

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

Ian H. Williams

Department of Chemistry

University of Cambridge

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

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 language	English
Pages (from-to)	275-284
Number of pages	10
Journal	Journal of Molecular Structure: THEOCHEM
Volume	94
Issue number	3-4
DOIs	https://doi.org/10.1016/0166-1280(83)80135-3
Publication status	Published - 1 Jul 1983

Funding

The Council of the Royal Society is thanked for the award of a Pickering Research Fellowship.

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/0166-1280(83)80135-3

Cite this

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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.",

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AB - 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.

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

Abstract

Funding

ASJC Scopus subject areas

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