Sn_2分子低电子态的势能曲线与光谱性质

利用内收缩多参考组态相互作用(icMRCI)方法和最大的相对论赝势基组,aug-cc-pV5Z-pp,构建了Sn_2分子11个三重态的势能曲线.得到10个束缚态的光谱常数(Re、ωe、ωexe、ωeye、Be、αe、βe和Te).求解双原子分子核运动的径向Schrdinger方程,获得了10个束缚态的全部振转能级.在J=0无转动时,针对每一振动态,计算了每个振动态的振动能级、惯性转动常数和离心畸变常数等分子常数.首次报导了在10000~24 000cm-1范围内Sn_2分子的8个可观测束缚态的势能曲线和光谱性质.

Potential Energy Curves and Spectroscopic Properties of Low-lying States of Sn_2

The potential energy curves(PEC)of eleven electronic states of the Sn_2 molecule were studied using the internally contracted multireference configuration interaction(icMRCI)theory.The largest relativistic pseudopotential correlation-consistent quintuple basis set augmented with diffuse functions was used.The spectroscopic parameters Re,ωe,ωexe,ωeye,Be,αe,βeand Teof ten bound states were determined.These spectroscopic parameters were in agreement with the available experiments.Based on the PECs obtained,the whole vibration-rotation energy levels were calculated by numerically solving the radical Schrdinger equation of nuclear notion.The vibration energy levels,inertial rotation and centrifugal distortion constants for each vibrational states were computed when J =0.In the range of 10 000~24 000cm~(-1),there are eight triplet bound states are found firstly.