SeX(X=H,C,N,O)的结构与势能函数

用密度泛函B3LYP方法对SeX(X=H,C,N,O) 分子体系进行了理论研究,得到SeX(X=H,C,N,O) 分子体系的基态电子状态的平衡几何Re和离解能De,并在计算出来的一系列单点势能基础上,用正规方程组拟合Murrell-Sorbie(M-S)势能函数,得到相应态的解析势能函数,光谱参数Be、αe、ωe、和ωeχe为:HSe:7.74786cm-1、0.22000cm-1、2425.33344cm-1 and 39.51563cm-1;SeC:0.56678cm-1、0.00370cm-1、1021.70315cm-1、5.10000cm-1;NSe:0.45528cm-1、0.00375cm-1、946.30895cm-1、4.98923cm-1;OSe:0.45296cm-1、0.00001cm-1、889.77025cm-1、4.55983cm-1.由此计算对应的光谱参数和力学性质.结果表明SeX(X=H,C,N,O) 分子体系是可稳定存在的.

Structure and potential energy function of the SeX(X=H,C,N,O)

Using density functional method (B3LYP) and cc-pvdz basis sets, the molecular equilibrium geometry and dissociation energy for SeX(X=H,C,N,O) have been calculated, then, with Murrell-Sorbie function form, spectroscopic date for SeX(X=H,C,N,O)have been derived. The calculated results for R_e D_e B_e α_e ω_e and ω_eχ_e are 0.148?44 nm 3.380 88 eV 7.747 86 cm-1 0.220 00 cm-1 2 425.333 44 cm-1 and 39.515 63 cm-1 for HSe respectively;0.168 85 nm? 5.998 21 eV?0.566 78 cm-1?0.003?70?cm-1?1?021.703?15?cm-1?5.100?00?cm-1 for SeC respectively;0.166?64 nm 3.615?50 eV 0.455 28 cm-1 0.003?75 cm-1 946.308 95 cm-1 4.989?23 cm-1 for NSe respectively;0.167?29?nm?4.299?5?eV 0.452 96 cm-1 0.000?01 cm-1?889.770 25 cm-1 4.559?83 cm-1 for OSe respectively;There are in good agreement with experimental or calculated values in references. It shows that HSe?CSe?NSe?OSe can be stable.