GGP图形软件包在量子化学中的应用

THE APPLICATION OF GENERAL PURPOSE GRAPHIC PACKAGE(GGP)IN QUANTUM CHEMISTRY

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。

GGPSD graphic,programme is compiled on the bases of General Purpose GraphicPackage(GGP).By using this programme,we can plot and demonstrate the contours andstero maps of atomic orbitals,atomic hybrid molecular orbitals,their electron density,mo-lecular electron dnesity and density difference,and also the potential curves of the system ofchemical reaction.Some simple examples are given.