CuH^n(n=0,+1,+2)分子及离子的势能函数与垂直电离势(英文)

Potentional energy function and vertical ionization potential of CuH^n(n=,+1,+2)

为了弄清CuH在镁基合金储氢材料中运用,首先需了解CuHn(n=0、+1、+2)分子及离子体系势能函数和稳定性的信息,本工作用原子分子反应静力学原理推导出了CuHn(n=0、+1、+2)的基态电子状态及其离解极限.基于SDD和6-311G**基组,用B3PW91方法计算了他们的平衡几何、电子状态,在此基础上分别计算了CuH,CuH+1的Murrell-Sorbie解析势能函数和CuH+2的解析势能函数及其对应的力常数、光谱参数.CuHn(n=+1,+2)离子的垂直电离势为:I+=-965.00eV,I++=-944.70eV.计算表明CuH+、CuH2+的势能曲线均具有对应于稳定平衡结构的极小点,说明CuH+、CuH2+可稳定存在.

Based on the Atomic and Molecular Reaction Statics, the ground electronic states i. e. Cull （X^∑^＋）, Cull＋ （X^2∑^＋） and CuH^2＋ （X^3∑^＋） and the corresponding reasonable dissociative limits for these molecule and ions have been derived. Using density functional method （B3PW91）and SDD basis sets , the molecular equilibrium geometry and dissociation energy for CuH^＋ （X^2∑^＋ ） and CuH^2＋ （X^3∑^＋ ） have been calculated. The analytical potential energy functions of CuH^＋ and its ions CuH^2 ＋ and CuH^2＋ are correctly determined. The force fields and spectroscopic have been worked out from their analytical potential energy functions parameters of CuH^＋ （X^2∑^＋ ） and CuH^2＋ （X^3∑^＋ ）. The vertical ionization potential of Cull are I^＋ = - 965.00 eV and I ^＋＋ = - 944.70 eV. It is indicated from calculation that there are the minimum points in the potential energy curves of CuH^＋ and CuH^2＋, so we can decide CuH and CuH^＋ can be stable. Because of unstable repulsion, so CuH^2 ＋ is a bit stable.