The Potential Energy Surface of ClF3
The Potential Energy Surface of ClF3
复制标题
ClF3 的势能面
DOI：
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发表时间：
1996
期刊：
影响因子：
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通讯作者：
E. Goldstein
中科院分区：
文献类型：
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作者：
Jeffrey J. Lehman;E. Goldstein
在开发高级计算化学课程的新项目时，ClF3及其各种异构体提供了一种工具，用于利用从头计算方法并辅之以群论技术来研究势能面。ClF3为高年级化学学生理解和检验势能面提供了一个很好的范例。描述理论表面的构造有两个基本步骤。第一个问题是精确计算所有点数。第二个问题是，计算点是否定义了唯一的曲面。
In developing new projects for the senior level computational chemistry class, ClF3 and its various isomers provide a vehicle for the study of the potential energy surface using ab initio methods complemented by group theory techniques. ClF3 provides an excellent example for upper division chemistry students in tems of understanding and examining the potential energy surface. There are two fundamental steps in describing construction of a theoretical surface. The first involves accurate calculation of all points. The second questions whether the calculated points define a unique surface.