基态的HCN和HNC分子的势能面(英文)  

The potential energy surfaces of HCN and HNC molecules in the ground state

作　　者：吕兵[1] 令狐荣锋[1] 黄翠香[2] 宋晓书[1] 

机构地区：[1]贵州师范大学理学院,贵阳550001 [2]四川大学原子与分子物理研究所,成都610065

出　　处：《四川大学学报（自然科学版）》2008年第3期612-618,共7页Journal of Sichuan University(Natural Science Edition)

基　　金：国家自然科学基金(10574096);高等学校博士学科点专项基金(20050610010);贵州省教育厅自然科学基金(2005105)

摘　　要：运用密度泛函理论(DFT)的B3LYP方法在6-311++G**水平上,对基态HCN和HNC分子的结构进行了优化计算,得到HCN分子的稳定结构为C∞v构型,电子态为X1∑u+,平衡核间距RH-C=0.1066 nm、RC-N=0.1149 nm,离解能De=18.88 eV;HNC分子的稳定结构为C∞v构型,电子态为X1∑u+,平衡核间距RH-N=0.09996 nm、RN-C=0.1169 nm,离解能De=18.256 eV,用多体项展式理论推导了基态HCN和HNC分子的解析势能函数,其等值势能图准确再现了基态HCN和HNC分子的结构特征及其势阱深度与位置.The density function （B3LYP） method has been used to optimize the possible ground-state structures of HCN and HNC molecules. The results show that for HCN molecule the ground state has C∞v symmetry and is in the X^1∑u^＋ state, its parameters of structure are RH-C=0. 1066 nm, RC-N=0. 1149 nm, De= 18.88 eV, respectively, and for HNC molecule has C∞v symmetry and is in the X^ 1 ∑u^＋ state, its parameters of structure are RH-N = 0. 09996 nm, RN-C = 0. 1169 nm, De = 18. 256 eV, respectively. The potential energy functions of HCN and HNC, derived from the many-body expansion theory, describe correctly the configurations and the dissociation energies of the two ground-state molecules.

关 键 词：HCN HNC 势能面 离解能 多体项展式理论 

分 类 号：O561.1[理学—原子与分子物理]