【摘要】 本文报道了模拟计算化学发光光谱的基本原理和程序编写。以双原于分于ＮＯ（Ａ２Σ→Ｘ２Π）跃迁为例，系统介绍了模拟的过程和相应的理论处理。同时讨论了常用的面积比方法存在的问题以及光谱模拟在微观反应动力学中对于探讨反应机理的应用。更多还原

【Abstract】 The method of computer simulation of chemiluminescence spectra is reported in this paper. The basic theory and program structure were introduced in brief. The detailed process of simulation was given in terms of taking NO (A2Σ→X2Π) as an example. The precise rovibrational population of exited states of molecules or radicals can be obtained by using this method. The limitation of the traditional area method and the application of computer simulation to the research on molecular reaction dynamics were also discussed.更多还原