1，1，2，2－四氯乙烷的均方根振幅、垂直振幅和离心畸变的计算  

Calculation of Root-Mean-Square Amplitudes,Perpendicular Amplitues and Centrifugal Diatortions for 1, 1, 2, 2-tetrachloroethane

作　　者：倪行[1] 

机构地区：[1]南京师范大学化学系

出　　处：《Chinese Journal of Chemical Physics》1995年第5期394-403,共10页化学物理学报（英文）

摘　　要：气相电子衍射（ＧＥＤ）和转动光谱法是测定气相分子结构的主要实验方法，而上述两种方法所获得的原子间距的定义往往是不同的，在ＧＥＤ方法中，计算分子的电子散射强度用ｒａ型原子间距，由于分子振动的影响，一般都采用热平均原子间距ｒａ，ｒａ和ｒａ之间转换，可通过计算均方根振幅（ｌ）、垂直振幅（Ｋ）和离心畸变（δｒ，）得到，本文以１，１，２，２－四氯乙烷（ＴＣＥ）为例来阐明１、Ｋ、δｒ的计算，并与文献［２］的实验结果比较，得到很好的一致。因此，本文对精确确定分子结构，更好应用光谱信息有较大意义。Abstract Two essntial types of experimental methods. namely gas phase electron diffraction (GED) and rotational specroscopy are used for determining gas molecalar strureture. It should be noted that the definition of interatomic distance obtained by the above methods is usually different. In GED metods the scattered electron intensity by molecule is calculated from the ra type distance. Because of the effect of vibration,an average nuclear distance at thermal eguilibrium ra is often adopted. The convesion from ra to ra can be achieved by calculation using the mean-root-square amplitUdes (l), the perpendicular amplitude corrections (K) and the centrifugal distortions (δr). In this paper 1, 1, 2, 2-tetrachloroethane (TCE) is used as an example to describe the calculation of l,K and 6T, the results of which are found in a good agreement with our observation. So this paper has much more significance on refinedly defining molecular structure and better applying spectrum informations

关 键 词：四氯乙烷 均方根振幅 垂直振幅 离心畸变 

分 类 号：O623.21[理学—有机化学] O561.1[理学—化学]