Prediction of vibrational spectra by the CNDO/2 force method. Part III. In-plane vibrations of benzene

G. Fogarasi, P. Pulay

Research output: Contribution to journalArticle

60 Citations (Scopus)

Abstract

The CNDO/2 force method is applied to the study of the in-plane force field of benzene. Although, as usual, the direct calculated values differ significantly from the true ones, after scaling them with altogether 3 empirical parameters, the complete set of 26 force constants as well as the vibrational frequencies of C6H6, C6D6 and sym C6,H3D3 are well reproduced. The force field obtained seems reliable enough even to allow critical judgement of the experimental results.

Original languageEnglish
Pages (from-to)275-280
Number of pages6
JournalJournal of Molecular Structure
Volume39
Issue number2
DOIs
Publication statusPublished - 1977

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Vibrational spectra
Vibration
Benzene
vibrational spectra
field theory (physics)
benzene
vibration
predictions
scaling

ASJC Scopus subject areas

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

Cite this

Prediction of vibrational spectra by the CNDO/2 force method. Part III. In-plane vibrations of benzene. / Fogarasi, G.; Pulay, P.

In: Journal of Molecular Structure, Vol. 39, No. 2, 1977, p. 275-280.

Research output: Contribution to journalArticle

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