BS自由基X~2Σ~+,C~2Π和G~2Σ~+电子态的光谱性质
Spectroscopic Properites of X~2Σ~+,C~2Π and G~2Σ~+ Electronic States of BS Radical
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摘要: 采用Davidson修正的高精度的内收缩多参考组态相互作用方法(MRCI+Q)及Dunning等的相关一致基aug-cc-pV6Z,计算了BS自由基X2Σ+、C2Π和G2Σ+电子态的势能曲线.对势能曲线进行核价相关修正及相对论修正计算,得到了同时考虑两种效应修正的势能曲线.拟合势能曲线,获得了BS自由基X2Σ+,C2Π和G2Σ+电子态的光谱常数Te,Re,ωe,ωexe,ωeye,Be,αe,βe和γe.求解双原子分子核运动的径向Schrdinger方程,找到了无转动BS自由基的3个电子态的全部振动态.针对每一振动态,还分别计算了其振动能级和惯性转动常数等分子常数.它们均与已有的实验结果较为一致Abstract: The potential energy curves(PECs) of the X2Σ+,C2Π and G2Σ+ electronic states of the BS radical were calculated using highly accurate internally contracted multireference configuration interaction(MRCI) method in combination with the largest correlation consistent basis sets,aug-cc-pV6Z.The effects on the PEC by the core-valence correlation and relativistic corrections were taken into account.To obtain more reliable results,the PECs determined by the MRCI calculation were also corrected for the s...
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