Theoretical force field and vibrational spectrum of maleimide by the CNDO/2 force method

L. Harsányi, P. Császár, G. Fogarasi, G. Horváth, I. Szilágyi

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Abstract

In-plane and out-of-plane vibrations of maleimide have been studied by the CNDO/2 force method. To account for systematic errors, the direct theoretical force field was scaled by empirical factors optimized on the basis of experimental frequencies. The calculations suggest some new assignments in the vibrational frequencies.

Original languageEnglish
Pages (from-to)79-89
Number of pages11
JournalJournal of Molecular Structure: THEOCHEM
Volume104
Issue number1-2
DOIs
Publication statusPublished - Sep 1983

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ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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