摘要
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 nifrous acid. The calculated frequencies of C2.-HNO2 are in good agree-ment with the matrir infrared spectral features.
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 nifrous acid. The calculated frequencies of C2.-HNO2 are in good agree-ment with the matrir infrared spectral features.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1997年第4期308-310,共3页
Acta Physico-Chimica Sinica
基金
国家自然科学基金
关键词
亚硝酸异构体
振动光谱
从头算
Ab initio, Nitrous acid isomers, Vibrational frequecies
