中南民族大学学报（自然科学版）2003，Vol.22Issue(4)：12-15,4.
过渡金属表面反应能量学计算系统的开发
Development of Calculation System for Reaction Energytics on Transition Metal Surfaces
孙杰 1钟利 1李立忠 1吴桂萍 1邓克俭1
作者信息
- 1. College of Chemistry and Life Science, SCUFN
- 折叠
摘要
Abstract
The software for calculating for reaction energytics on transition metal surfaces was programmed using Visual Basic 6.0 and Access7.0 based on the unity bond index-quadratic exponential potential (UBI-QEP) method. The software includes three function modules: the first is data query module,which is used to search the gas-phase bond energy of dissociation and the heats of chemisorption of the radicals on transition metal surfaces; the second is the calculational module for absorbate binding energies; the third module is also a calculational module, which is used to calculate intrinsic reaction activation barriers. With the three modules,we have made UBI-QEP calculations fully automated and performed molecule design for heterogeneous catalyst.关键词
过渡金属表面/反应能量学/单位键指标-二次指数势(UBI-QEP)理论Key words
transition metal surfaces/reaction energytics/UBI-QEP method(the unity bond index-quadratic potential)分类
化学化工引用本文复制引用
孙杰,钟利,李立忠,吴桂萍,邓克俭..过渡金属表面反应能量学计算系统的开发[J].中南民族大学学报（自然科学版）,2003,22(4):12-15,4.
