| Onsager模型对液体化合物适用性的研究 |
| |
| 引用本文： | 黎新.Onsager模型对液体化合物适用性的研究[J].渝西学院学报(自然科学版),2007(5):13-14. |
| |
| 作者姓名： | 黎新 |
| |
| 作者单位： | 重庆文理学院化学与环境科学系 重庆永川402168 |
| |
| 基金项目： | 重庆文理学院校内科研项目（Y2004HH30）. |
| |
| 摘 要： | 用密度泛函理论方法在BLYP/6-31G^＊水平上计算丙酮气态的红外光谱，并用On-sager模型自恰反应场方法在BLYP／6-31G^＊水平上计算液态丙酮的红外光谱．将计算所得的丙酮羰基的伸缩振动频率与文献值比对，气态值差1cm^-1，液态值差8cm^-1，说明计算结果与实验吻合很好，由此确证量子化学Onsager模型对液态化合物红外光谱的计算是适合的．
|
| 关 键 词： | Onsager模型 密度泛函 红外光谱 |
A Study on the Service Ability on Liquid Compound with Onsager Model |
| |
| Authors: | LI Xin |
| |
| Institution: | LI Xin ( Dept. of Chemistry and Environment Science, Chongqing University of Arts and Science, Yongchuan Chongqing 402168, China) |
| |
| Abstract: | After the infrared spectrum of gas state of acetone being calculated in the BLYP/6-31G* level with the method of density functional theory and that of liquid state with the method of Onsager,comparing the result of the vibration frequency of stretching out and drawing back of acetone carbony with literature records,it shows that there lies the deviation : 1 cm-1 compared with gas record,and 8 cm-1 compared with liquid record,which explains the good fit of calculating and experiment,and confirms that it's suitable to calculating the infrared spectrum of liquid compound with Onsager Model in quantum chemistry. |
| |
| Keywords: | Onsager Model density functional theory infrared spectrum |
| 本文献已被 CNKI 维普 等数据库收录！ |
