| 计算化学的应用 |
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| 引用本文： | 程云峰,龙翔云,曹艳军. 计算化学的应用[J]. 化工技术与开发, 2007, 36(4): 26-28 |
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| 作者姓名： | 程云峰 龙翔云 曹艳军 |
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| 作者单位： | 广西大学化学化工学院,广西,南宁,530004;广西大学化学化工学院,广西,南宁,530004;广西大学化学化工学院,广西,南宁,530004 |
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| 摘 要： | 随着计算化学方法不断完善和计算机技术迅猛发展,计算化学在化学研究中占有越来越重要的地位.本文集中对实用性强、精度高的ab initio HF SCF,微扰MP和密度泛函(DFT)等计算方法的特点和应用做了介绍.
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| 关 键 词： | 量子化学 从头算 密度泛函理论 |
| 文章编号： | 1671-9905(2007)04-0026-03 |
| 修稿时间： | 2006-11-15 |
Applications of Computational Chemistry |
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| CHENG Yun-feng,LONG Xiang-yun,CAO Yan-jun. Applications of Computational Chemistry[J]. Technology & Development of Chemical Industry, 2007, 36(4): 26-28 |
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| Authors: | CHENG Yun-feng LONG Xiang-yun CAO Yan-jun |
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| Affiliation: | College of Chemistry and Chemical Engineering, Guangxi University,Narming 530004, China |
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| Abstract: | Along with the perfect of computational methods and the rapid development of computer technology, computational chemistry had become more and more important in modem chemistry. The characteristics and applications of three computational methods which had strong practicality and high precision were introduced. |
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| Keywords: | quantum chemistry Ab initio density functional theory |
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