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Citation: Wang Xue-Feng, Qin Qi-Zong. An ab Initio Study of Vibrational Spectra of Nitrous Acid Isomers[J]. Acta Physico-Chimica Sinica, ;1997, 13(04): 308-310. doi: 10.3866/PKU.WHXB19970405 shu

An ab Initio Study of Vibrational Spectra of Nitrous Acid Isomers

1.
Institute of Laser Chemistry,Fudan University,Shanghai 200433

Received Date: 24 December 1996
Available Online: 15 April 1997

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 od agreement with the matrix infrared spectral features.
- Ab initio,
- Nitrous acid isomers,
- Vibrational frequecies
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