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本文简要介绍了简单分子轨道(HMO)理论的基本原理,并举例说明应用计算机程序计算染料化学反应性能的方法。为了便于今后在染料化学研究中应用量子化学计算,本文附有一个可在 TQ—16机上实施的 HMO参考程序。
This paper briefly introduces the basic principle of simple molecular orbital (HMO) theory and gives an example to illustrate the application of computer program to calculate the chemical reaction performance of dye. In order to facilitate the future application of quantum chemistry calculations in the dye chemistry calculations, this paper is attached to a TQ-16 machine HMO reference program.