物理化学学报 >> 1997, Vol. 13 >> Issue (04): 308-310.doi: 10.3866/PKU.WHXB19970405

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亚硝酸异构体振动光谱的从头计算研究

王雪峰,秦启宗   

  1. 复旦大学激光化学研究所，上海 200433
  • 收稿日期:1996-12-24 修回日期:1997-01-30 发布日期:1997-04-15
  • 通讯作者: 王雪峰

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

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关键词: 从头计算, 亚硝酸异构体, 振动光谱

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