Analytical potential energy function for the ground state(~1A_1) of hydrogen isotopic D_2O molecule

作     者：RUAN Wen LUO WenLang ZHANG Li ZHU ZhengHe 

作者机构：Institute of Atomic and Molecular PhysicsSichuan UniversityChengdu 610065China College of Mathematics and PhysicsJinggangshan UniversityJi’an 343009China 

出 版 物：《Science China(Physics,Mechanics & Astronomy)》 (中国科学：物理学、力学、天文学（英文版）)

年 卷 期：2009年第52卷第4期

页      面：566-573页

核心收录：

学科分类：07[理学] 070203[理学-原子与分子物理] 0805[工学-材料科学与工程（可授工学、理学学位）] 0704[理学-天文学] 0702[理学-物理学] 

基　　金：Supported by the National Natural Science Foundation of China (Grant No. NSAF10676022) 

主　　题：D_2O(~1A_1) isotopic effect many-body expansion theory analytical potential energy function 

摘      要：The present work is to construct the potential energy function of isotopic molecules. The so-called molecular potential energy function is the electronic energy function under Born-Oppenheimer approximation,in which the nuclear motions(translational,rotational and vibration motions) are not included,therefore,its nuclear vibration motion and isotopic effect need to be considered. Based on group theory and atomic and molecular reactive statics(AMRS),the reasonable dissociation limits of D2O(1A1)are determined,its equilibrium geometry and dissociation energy are calculated by density-functional theory(DFT) B3lyp,and then,using the many-body expansion method the potential energy function of D2O(1A1) is obtained for the first time. The potential contours are drawn,in which it is found that the reactive channel D + OD→D2O has no threshold energy,so it is a free radical reaction. But the reactive channel O + DD→D2O has a saddle point. The study of collision for D2O(1A1) is under way.