Calculation of transition moment directions for molecules of low symmetry

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

A computation method based on normal coordinate analysis and quantum chemical dipole moment calculation is suggested for predicting transition moment directions and dichroic ratios in molecular crystals of low symmetry. The capabilities and limitations of the method are demonstrated on thiosemicarbazide and 2,5-dichloro-1,4-benzoquinone.

Original languageEnglish
Pages (from-to)127-132
Number of pages6
JournalJournal of Molecular Structure
Volume46
Issue numberC
DOIs
Publication statusPublished - 1978

Fingerprint

moments
Molecular crystals
Molecules
Dipole moment
Crystal symmetry
quinones
symmetry
molecules
dipole moments
crystals
Direction compound
thiosemicarbazide
benzoquinone

ASJC Scopus subject areas

  • Structural Biology
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Materials Science (miscellaneous)
  • Atomic and Molecular Physics, and Optics

Cite this

Calculation of transition moment directions for molecules of low symmetry. / Keresztury, G.

In: Journal of Molecular Structure, Vol. 46, No. C, 1978, p. 127-132.

Research output: Contribution to journalArticle

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