直角坐标系中的分子和分子晶体振动光谱分析

Cartesian dynamics of molecules and molecular crystals

本文介绍在直角坐标系中用简单的弹性力常数模型分析振动光谱的方法,这种方法在处理孤立分子时与传统的 GF 矩阵法等效,而对于分子晶体振动的动力学计算具有一定的优越性。它利用统一的数学公式来描述晶体中分子内外的相互作用从而同时获得分子外部振动频率和内部模式在晶体场中分裂的信息。

A method of dynamical analysis for vibrational spectroscopy of molecules and molecular crystal with a simple spring forc constant model in cartesian coodinate is presented.Related mathematical formulas and some of the results for molecules C_2H_2 and AB3 type and crystalline NH3 are qoted. The calculations show that the model is effective in normal vibration analysis to a wide range of dynamical system.