| 亚硝酸异构体振动光谱的从头计算研究 |
| |
| 引用本文： | 王雪峰,秦启宗. 亚硝酸异构体振动光谱的从头计算研究[J]. 物理化学学报, 1997, 13(4): 308-310. DOI: 10.3866/PKU.WHXB19970405 |
| |
| 作者姓名： | 王雪峰 秦启宗 |
| |
| 作者单位： | Institute of Laser Chemistry,Fudan University,Shanghai 200433 |
| |
| 摘 要： | 自由基HOx和NOx结合形成的各种化合物是大气光化学研究的重要内容之一．其中亚硝酸是比较重要的一种．前人已对气相和固相中亚硝酸cis和trans两种结构的红外光谱和微波港进行了测定[1-4]．最近Koch等人[5]用真空紫外光源（184．9nm)辐照低温基质隔离下的硝酸，测得了一组前人尚
|
| 关 键 词： | 从头计算 亚硝酸异构体 振动光谱 |
| 收稿时间： | 1996-12-24 |
| 修稿时间： | 1997-01-30 |
An ab Initio Study of Vibrational Spectra of Nitrous Acid Isomers |
| |
| Wang Xuefeng, Qin Qizong. An ab Initio Study of Vibrational Spectra of Nitrous Acid Isomers[J]. Acta Physico-Chimica Sinica, 1997, 13(4): 308-310. DOI: 10.3866/PKU.WHXB19970405 |
| |
| Authors: | Wang Xuefeng Qin Qizong |
| |
| Affiliation: | Institute of Laser Chemistry,Fudan University,Shanghai 200433 |
| |
| 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 nifrous acid. The calculated frequencies of C2.-HNO2 are in good agree-ment with the matrir infrared spectral features. |
| |
| Keywords: | Ab initio Nitrous acid isomers Vibrational frequecies |
| 本文献已被 CNKI 维普 等数据库收录！ |
| 点击此处可从《物理化学学报》浏览原始摘要信息 |
|
点击此处可从《物理化学学报》下载全文 |
