亚硝酸异构体振动光谱的从头计算研究  

An ab Initio Study of Vibrational Spectra of Nitrous Acid Isomers

作　　者：王雪峰[1] 秦启宗[1] 

机构地区：[1]复旦大学激光化学研究所,上海200433

出　　处：《物理化学学报》1997年第4期308-310,共3页Acta Physico-Chimica Sinica

基　　金：国家自然科学基金

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.

关 键 词：亚硝酸异构体 振动光谱 从头算 

分 类 号：O613.61[理学—无机化学]