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本文报导了作者们在GGP图形软件包基础上开发的GGPSD绘图程序,利用该程序可以绘制或显示各类原子轨道,原子杂化轨道,分子轨道,轨道电子密度和分子的电子密度。电子密度差的截面等值图以及它们的截面立体透视图,也可以绘制或显示化学反应体系的位能曲线和位能面。文中以 HF 分子和H_2+H→H+H_2的交换反应为例,分别给出了简单示例。
This article reports on the GGPSD drawing program developed by authors based on the GGP graphics software package. The program can draw or display various kinds of atomic orbitals, hybrid orbitals, molecular orbital orbit electron densities, and molecular electron densities. Electron density difference cross-sectional contour plots and their perspective cross-sectional perspective, but also can draw or display the potential energy curve of the chemical reaction system and the potential energy surface. Taking the exchange reaction of HF molecules and H 2 + H → H + H 2 as an example, some simple examples are given respectively.