Ab initio self-consistent-field study of the vibrational spectra for NO3 geometric isomers. 2. Isotopic shifts of sym-NO3

Vernon R. Morris, Subhash C. Bhatia, John H. Hall

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

Ab initio self-consistent-field results at the UHF/DZP level for the isotopic shifts of 15N- and 18O-substituted sym-NO3 in D3h, C2v, and Cs, symmetries are presented. The calculated isotopic shifts for 15N-substituted sym-NO3 in C2v and Cs symmetry are in close agreement with the only observed isotopic shift. It is proposed that, in order to ascertain the equilibrium molecular symmetry for sym-NO3, the isotopic experiments with 18O substitution be performed. Molecular constants and zero-point energies for the D3h, C2v, and Cs geometries are also reported.

Original languageEnglish (US)
Pages (from-to)9203-9208
Number of pages6
JournalJournal of physical chemistry
Volume95
Issue number23
DOIs
StatePublished - 1991
Externally publishedYes

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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