Ab initio SCF studies of the electronic structures of halogen nitrates. 2. FNOx (x = 1, 2, 3)

Vernon Morris, Gerald A. Walker, Phelesia Jones, Yu Cao, Subhash C. Bhatia, John H. Hall

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

Abstract

Self-consistent field calculations have been performed on the compounds FNOx (x = 1, 2, 3) using 4-31G, 6-31G*/MP2, and PDZ/MP2 basis sets. Dipole moments, Koopmans' ionization potentials, and predicted geometries are reported. The predicted relative stability for FNO2 isomers is FNO2 > c-FONO > t-FONO. FONO2 is predicted to only slightly prefer a planar configuration in agreement with experiment. The FONO2 isomer is more stable than FOONO by about 40 kcal/mol.

Original languageEnglish (US)
Pages (from-to)7071-7074
Number of pages4
JournalJournal of physical chemistry
Volume93
Issue number20
DOIs
StatePublished - 1989
Externally publishedYes

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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