大气中分子离子体系的结构、性质和势能函数——CH^+(a^3∑^-),HCO^+(X^1∑^+)和COH^+(X^1∑^+)体系

The Structures,Properties and Potential Energy Functions for CH^+(a^3∑^-),HCO^+(X^1∑^+)and COH^+(X^1∑^+)

运用Gaussian 94程序 ,与QCISD/ 6 - 311++G 方法优化了CH+ (a3 ∑ -) ,HCO+ (X1∑ + )和COH+(X1∑ + )的平衡结构和能量 ,计算了CH+ (a3 ∑ -) ,HCO+ (X1∑ + )和COH+ (X1∑+ )的谐性力常数 .利用单点计算的结果以及Murrell-Sorbie函数拟合了激发态分子离子CH+ (a3 ∑ -)的解析势能函数 ,并且确定了该分子离子的光谱常数ωe,ωeχe,Be 和αe 之值 .

Using Gaussian 94 programs and QCISD/6-311++G optimited theequilibrium structures and energies of CH +(a 3∑ -),HCO +(X 1∑ +)and COH +(X 1∑ +),and worked out the harmonic force constants of CH +(a 3∑ -),HCO +(X 1∑ +)and COH +(X 1∑ +) in the paper.Additionally,the analytical potential energy function for CH +(a 3∑ -) has been optimized by means of Murrell_sorbie function form and the rerults based on ab initio.The spectroscopic constamts ω e,ω eχ e,B e and α e of CH +(a 3∑ +) have also been calculated.