用微处理机做分子简正振动分析 Ⅱ.在笛卡尔空间建立久期方程

Normal Vibrational Analysis with Microcomputer II. Set-up of the Secular Elquation in Cartesian Coordinates Space

在国內分子简正振动分析工作刚刚发展并趋向普及的今天,把一套复杂而庞大的简正坐标计算程序实施运行于Z-80系列的微处理机是很有必要的。继1980年胡皆汉、王国祯和王宗明等分别从日本和加拿大移植与输入了分子简正振动的计算程序之后,杨小震建立了一套分子简正振动的计算程序,并运行于CROMEMCOⅡ型微处理机(內存64K,配有FORTRAN语言)。该程序是用传统的GF矩阵法,即是在內坐标空间建立久期方程,然后进行简正坐标的解析。这种传统的方法的不方便之处就是多余坐标问题。许多作者对此展开了讨论。在笛卡尔空间建立久期方程可以避免这些麻烦,而且计算步骤也简便一些。

Another set of programs for the normal vibrational analysis calculating the secular equation in Cartesian coordinates has been built up and already been run in the microcomputer(CROMEMCO Ⅱ, allowing the calculation of a molecule with 20 atoms at most and refining the force constants in the same space. In this set of programs a method that can set the F_R matrix up automatically for valence force field(VFF)has also been suggested by means of using the force constant code table which can pick up 8 sorts of the force constants correctly according to the atom intrinsic property code, though the higher order interaction terms were neglected.