Wavenumbers and intensities of the fundamental vibrational modes of HNSi and DNSi from quantum-chemical computations

G. Csonka, L. Nemes, J. F. Ogilvie

Research output: Contribution to journalArticle

Abstract

By means of ab initio quantum-chemical computations with large basis sets and extensive treatment of electronic correlation effects, we have calculated the transition wavenumbers and absolute intensities of the fundamental vibrational modes of 1H14N28Si and 2H14N28Si and other molecular properties. The available experimental data were used to test the nature of the basis sets and the extent of correlation needed to reproduce the observed properties. General features of these computations are discussed in relation to the cancellation of errors due to the incomplete basis set with errors due to the incomplete treatment of electronic correlation.

Original languageEnglish
Pages (from-to)243-253
Number of pages11
JournalJournal of Molecular Structure
Volume297
Issue numberC
DOIs
Publication statusPublished - Aug 13 1993

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vibration mode
molecular properties
electronics
cancellation

ASJC Scopus subject areas

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

Cite this

Wavenumbers and intensities of the fundamental vibrational modes of HNSi and DNSi from quantum-chemical computations. / Csonka, G.; Nemes, L.; Ogilvie, J. F.

In: Journal of Molecular Structure, Vol. 297, No. C, 13.08.1993, p. 243-253.

Research output: Contribution to journalArticle

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