NH_2基态和激发态的SAC－CI和量子拓扑方法研究  

Studies on the Ground and Excited States of NH_2 by SAC-CI and Topological Method

作　　者：郑世钧[1] 蔡新华[1] 宋天乐[1] 孟令鹏[1] 中迁博 波田雅彦 

机构地区：[1]河北师范学院化学系,京都大学工程学院

出　　处：《高等学校化学学报》1995年第6期964-966,共3页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金

摘　　要：ＮＨ_２基态和激发态的ＳＡＣ－ＣＩ和量子拓扑方法研究郑世钧，蔡新华，宋天乐，孟令鹏，中迁博，波田雅彦（河北师范学院化学系，石家庄，０５００９１）（京都大学工程学院京都，日本）关键词ＳＡＣ－ＣＩ方法，激发态，电子密度，拓扑分析用量子拓扑学方法研究激发态...The ground state(2B1)and excited states (2A1,2B2) of NH2 were investigated by SAC-CI method. The potential surface of the second excited state (2B2) and the equilibrium geometry of tl1is state were obtained.The topological properties of density super-surface of the states were discussed,from which the bond angle increasing and decreasing as the excitation form ground state to excited states (2A1, 2B2) were discussed also. Having a type bond structure,the dissociation of the equilibrium geometry of (2B2) state should be as the way of separation of H_2 and N.

关 键 词：SAC-CI方法 激发态 电子密度 拓扑分析 

分 类 号：O641.121[理学—物理化学]