摘要
用 ab initio MRD- CI方法研究了 SO分子的基态 X3 Σ-及激发态 a1Δ,b1Σ+ ,A3 Π,c1Π,d1Σ-的势能曲线 .结果表明 ,前 4个电子态的平衡键长与实验结果吻合得很好 ,振动能级和转动常数的从头算计算结果也与已观测到的数据较吻合 .此外 ,还对同位素取代物 3 4S16O和 3 2 S18O的振动能级和转动常数进行了讨论 .
Ab initio MRD CI calculations have been carried out for six low lying states of SO. The potential curves for the X 3Σ - ground and a 1Δ , b 1Σ + , A 3Π , c 1Π , d 1Σ - excited states were determined with the use of ECP. The bond lengths of the lowest four states were found to be in good agreement with the experimental results. In addition, vibrational levels and rotational constants have been calculated and were found to compare well with the measured data. The vibrational levels and rotational constants for the isotopomers 34 S 16 O and \{ 32 S 18 O\} were also studied and discussed.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1999年第12期1910-1915,共6页
Chemical Journal of Chinese Universities
基金
国家自然科学基金!(批准号:29673029)
国家教育部博士点专项基金资助课题
关键词
一氧化硫
反应中间体
从头算
势能曲线
Ab initio , Potential energy curve, MRD-CI, Effective core potential, Basis set
