| S2分子B″3Πu态的势能函数和光谱常数的理论研究 |
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| 引用本文： | 唐永建,赵永宽,朱正和,傅依备.S2分子B″3Πu态的势能函数和光谱常数的理论研究[J].物理学报,1998,47(10):1600-1605. |
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| 作者姓名： | 唐永建 赵永宽 朱正和 傅依备 |
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| 作者单位： | (1)四川联合大学原子分子物理研究所，成都 610065; (2)四川联合大学原子分子物理研究所，成都 610065;中国工程物理研究院核物理与化学研究所，成都 610003; (3)中国工程物理研究院核物理与化学研究所，成都 610003 |
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| 摘 要： | 推导了S2分子B″3Πu态的合理离解极限.用Gaussian 94 QCISD(T)方法和6-311++G**基组计算了S2分子B″3Πu以及X3Σ-g态的势能曲线.给出了S2分子B″3Πu态的Murrell-Sorbie势能函数和光谱常数.B″3Πu与B3Σ-u态在排斥支重叠范围大；同时，B″3Πu与X3Σ-g态有相同离解极限，因而，在吸引支有重叠.讨论了B″3Πu与B3Σ-u和X3Σ-g态相互作用的特征.
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| 关 键 词： | 硫分子 势能函数 光谱常数 |
| 收稿时间： | 2/5/1998 12:00:00 AM |
POTENTIAL ENERGY FUNCTION AND SPECTRUM CONSTANTS FOR THE B″3Πu STATE OF S2 |
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| TANG YONG-JIAN,ZHAO YONG-KUAN,ZHU ZHENG-HE and FU YI-BEI.POTENTIAL ENERGY FUNCTION AND SPECTRUM CONSTANTS FOR THE B″3Πu STATE OF S2[J].Acta Physica Sinica,1998,47(10):1600-1605. |
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| Authors: | TANG YONG-JIAN ZHAO YONG-KUAN ZHU ZHENG-HE and FU YI-BEI |
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| Abstract: | A reasonable dissociation limit of B″3Πu state of molecular sulfur (S2) has been derived,and a potential energy curve of B″3Πu and X3Σ-g states of S2 has been calculated by using Gaussian 94 QCISD(T) method and the 6-311++G** basic set function.The murrell-Sorbie potential energy function and spectrum constants are given.Because B″3Πu state overlap extensively with B3Σ-u state in the repulse branch and B″3Πu and X3Σ-g states have the same dissociate limits,they have an overlap in the attract branch.In this paper,the interaction characteristics of B″3Πu,B3Σ-u and X3Σ-g states have also been discussed. |
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