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

Research output: Contribution to journalArticle

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

Cite this

@article{7799e00e5cca4d589d2117109e58a761,
title = "Force-constant computations in cartesian coordinates. Elimination of translational and rotational contributions",
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.",
author = "Williams, {Ian H.}",
year = "1983",
month = "7",
day = "1",
doi = "10.1016/0166-1280(83)80135-3",
language = "English",
volume = "94",
pages = "275--284",
journal = "Journal of Molecular Structure : THEOCHEM",
issn = "0166-1280",
publisher = "Elsevier",
number = "3-4",

}

TY - JOUR

T1 - Force-constant computations in cartesian coordinates. Elimination of translational and rotational contributions

AU - Williams, Ian H.

PY - 1983/7/1

Y1 - 1983/7/1

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?scp=0001593516&partnerID=8YFLogxK

U2 - 10.1016/0166-1280(83)80135-3

DO - 10.1016/0166-1280(83)80135-3

M3 - Article

VL - 94

SP - 275

EP - 284

JO - Journal of Molecular Structure : THEOCHEM

JF - Journal of Molecular Structure : THEOCHEM

SN - 0166-1280

IS - 3-4

ER -