Acta Phys. -Chim. Sin. ›› 1997, Vol. 13 ›› Issue (04): 308-310.doi: 10.3866/PKU.WHXB19970405

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An ab Initio Study of Vibrational Spectra of Nitrous Acid Isomers

Wang Xue-Feng,Qin Qi-Zong   

  1. Institute of Laser Chemistry,Fudan University,Shanghai 200433
  • Received:1996-12-24 Revised:1997-01-30 Published:1997-04-15
  • Contact: Wang Xue-Feng

Abstract:

 The geometries and fundamental vibrational frequencies of trans-and C2v- nitrous acid have been determined by ab initio calculations at the MP2 level with 6-31G** and 6-311+G** basis sets. The calculation results satisfactorily reproduce the experimental structural and vibrational spectral features of trans-HONO. Calculations at the same levels indicate that the C2v-HNO2 is also a stable conformer of nitrous acid. The calculated frequencies of C2v-HNO2 are in good agreement with the matrix infrared spectral features.

Key words: Ab initio, Nitrous acid isomers, Vibrational frequecies