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.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry