Li+HF体系基态反应势能面的构建  

POTENTIAL ENERGY SURFACE OF THE GROUND STATE FOR THE Li + HF REACTION

作　　者：王田田[1] 宋俊美[1] 刘新国[1] 庄鑫[1] 孙鲁艳[1] 

机构地区：[1]山东师范大学物理与电子科学学院,济南250014

出　　处：《山东师范大学学报（自然科学版）》2017年第2期45-50,共6页Journal of Shandong Normal University(Natural Science)

基　　金：国家自然科学基金资助项目(11274205)

摘　　要：由于在天体物理、光解离等方面的重要性,碱金属卤化物受到广泛关注,Li F分子作为典型的碱金属卤化物代表取得了大量研究成果.Li HF势能面反映了该分子体系中三个原子间相互作用势随核坐标变化的情况,是认识Li+HF→Li F+H化学反应的重要途径,对进一步研究Li HF体系有重要意义.我们用单双激发耦合簇理论方法和aug-cc-pv5z基组计算了Li HF体系的基态能量,采用了PIP-NN方法进行拟合,得到了一个新的高精度势能面.LiF molecule has attracted much attention for its ideal prototype of alkali halide, and it plays a ver- y important part in the study of astrophysics and photodissociation with a great deal of works having been performed on LiF molecule for years. The potential energy surface （PES） of LiHF system reveals that the interaction potential changes with the nuclear coordinate. To construct a rather accurate LiHF PES is a crucial way to research the Li＋ HF--＊LiF＋H reaction, as well as to further study LiHF system. In this work, high-level ab initio calculations for the potential energy surface（PES） have been carried out for the ground state of LiHF with PIP-NN fitting method.

关 键 词：从头算 势能面 单双耦合簇 神经网络 

分 类 号：O561[理学—原子与分子物理]