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

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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