Ab initio self-consistent field study of the vibrational spectra for NO3 geometric isomers

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

Research output: Contribution to journalArticlepeer-review

36 Scopus citations

Abstract

Ab initio self-consistent field results at the UHF/6-31G* and UHF-DZP levels for harmonic vibrational frequencies of symmetric NO3 with C2v, Cs, and D3h symmetry; cis and trans forms of OONO are reported. At both levels of calculations (6-31G* and DZP), the theoretical vibrational frequencies for C2v sym-NO3 are in agreement with the recent experimental results. Our calculations for cis and trans isomers of OONO show large deviations from the only observed vibrational frequency (1838 cm-1) for trans OONO. The trans isomer of OONO is predicted to be more stable than the cis isomer by approximately 2 kcal/mol and in each case, the ground state for OONO is predicted to be 2A″.

Original languageEnglish (US)
Pages (from-to)7414-7418
Number of pages5
JournalJournal of physical chemistry
Volume94
Issue number19
DOIs
StatePublished - 1990
Externally publishedYes

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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