The reliability of scaled quantum mechanical (SQM) force fields at the MINDO/3 level as studied on nitrogen- heteroaromatics

I. Magdó, G. Pongor, G. Fogarasi

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

The complete vibrational force fields of benzene, pyridine, pyrimidine, pyrazine and s-triazine have been calculated by combining MINDO/3 semiempirical quantum chemistry with a further empirical correction procedure - the method of scaled quantum mechanical (SQM) force fields. The reproduction of vibrational frequencies is rather modest, with mean deviations of 30 to 40 cm-1 and maximum deviations of up to 100 cm-1. These MINDO/3 SQM force fields can be useful for experimental spectroscopists if no other theoretical information is available to assist the interpretation of the spectra.

Original languageEnglish
Pages (from-to)243-253
Number of pages11
JournalJournal of Molecular Structure: THEOCHEM
Volume303
Issue numberC
DOIs
Publication statusPublished - Jan 14 1994

Fingerprint

Pyrazines
Quantum chemistry
Triazines
Vibrational spectra
Benzene
Pyridine
field theory (physics)
Nitrogen
nitrogen
Reproduction
deviation
pyrazines
quantum chemistry
pyrimidines
pyridines
benzene
pyridine
pyrimidine

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

The reliability of scaled quantum mechanical (SQM) force fields at the MINDO/3 level as studied on nitrogen- heteroaromatics. / Magdó, I.; Pongor, G.; Fogarasi, G.

In: Journal of Molecular Structure: THEOCHEM, Vol. 303, No. C, 14.01.1994, p. 243-253.

Research output: Contribution to journalArticle

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