| 氟磺酸氟振动光谱的从头算 |
| |
| 引用本文： | 薛英,谢代前,鄢国森. 氟磺酸氟振动光谱的从头算[J]. 物理化学学报, 1999, 15(2): 138-142. DOI: 10.3866/PKU.WHXB19990209 |
| |
| 作者姓名： | 薛英 谢代前 鄢国森 |
| |
| 作者单位： | Department of Chemistry,Sichuan University,Chengdu 610064 |
| |
| 基金项目： | 谢代前国家自然科学基金 |
| |
| 摘 要： | 采用从头算HF／SCF方法以6-31G基组研究了FOSO2F分子的几何结构、振动谐性力场和红外光谱强度．理论力场由Pulay的标度量子力学方法进行标度，计算得到的振动频率与实验值比较平均偏差为6．3cm-1．根据振动频率的势能分布和从头算红外光谱强度值对此分子的振动基频进行了理论归属．
|
| 关 键 词： | 氟磺酸氟 从头算 振动力场 振动光谱 |
| 收稿时间： | 1998-05-22 |
| 修稿时间： | 1998-07-13 |
Ab Initio Study on the Vibrational Spectrum of Fluorine Fluorosulfate |
| |
| Xue Ying, Xie Daiqian ,Yan Guosen. Ab Initio Study on the Vibrational Spectrum of Fluorine Fluorosulfate[J]. Acta Physico-Chimica Sinica, 1999, 15(2): 138-142. DOI: 10.3866/PKU.WHXB19990209 |
| |
| Authors: | Xue Ying Xie Daiqian Yan Guosen |
| |
| Affiliation: | Department of Chemistry,Sichuan University,Chengdu 610064 |
| |
| Abstract: | The optimized geometry, harmonic force field and infrared intensities of FOSO2F were calculated at ab initio HF/SCF level with 6-31G basis set. The theoretical force field was scaled using the scaled quantum mechamical method of Pulay.The average deviation between the experimental and computed frequencies was 6.3 cm-1. The assignment of the fundamentals for this molecule was also performed according to the potential energy distribution and the ab inition IR intensities. |
| |
| Keywords: | Fluorine fluorosulfate Ab initio calculation Vibrational force field Vibrational spectrum |
| 本文献已被 CNKI 维普 万方数据 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 |
