| DBr分子基态(X~1Σ~+)的结构与势能函数 |
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| 引用本文： | 庞礼军,汪荣凯,令狐荣锋,徐梅,沈光先,杨向东.DBr分子基态(X~1Σ~+)的结构与势能函数[J].安徽大学学报(自然科学版),2007(2). |
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| 作者姓名： | 庞礼军 汪荣凯 令狐荣锋 徐梅 沈光先 杨向东 |
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| 作者单位： | 贵州师范大学理学院，贵州师范大学理学院，贵州师范大学理学院，贵州师范大学理学院，贵州师范大学理学院，四川大学原子与分子物理研究所 贵州贵阳550001，武汉大学国际软件学院，湖北武汉430072，贵州贵阳550001，四川大学原子与分子物理研究所，四川成都610065，贵州贵阳550001，贵州贵阳550001，贵州贵阳550001，四川成都610065 |
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| 摘 要： | 用量子化学计算方法CCSD和QCISD,分别在基组6-311++G**和TZV下,优化计算了DBr分子基态的平衡结构和离解能,得到的平衡核间距与实验值基本吻合.采用标准Murrell—Sorbie函数进行非线性最小二乘法拟合,得到了DBr分子势能函数的解析表达式,并进一步计算出DBr分子的力常数及光谱常数.
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| 关 键 词： | DBr分子 基态 量子化学从头计算 结构 势能函数 |
Structure and potential energy function of the ground state(x~1Σ~+)of DBr |
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| PANG Li-jun,WANG Rong-kai,LINGHU Rong-feng,XU Mei,SHEN Guang-xian,YANG Xiang-dong.Structure and potential energy function of the ground state(x~1Σ~+)of DBr[J].Journal of Anhui University(Natural Sciences),2007(2). |
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| Authors: | PANG Li-jun WANG Rong-kai LINGHU Rong-feng XU Mei SHEN Guang-xian YANG Xiang-dong |
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| Institution: | PANG Li-jun1,2,WANG Rong-kai1,LINGHU Rong-feng1,XU Mei1,SHEN Guang-xian1,YANG Xiang-dong3 |
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| Abstract: | The equilibrium structure and dissociation energy of DBr molecule at the ground state are calculated and optimized using quantum chemistry methods CCSDand QCISD at the 6-311++G** and TZV basis set.The equilibrium nuclear distance is agree with experiment data.The analytic potential energy function of DBr at the ground state is derived by least square fitting to the Murrell—Sorbie function,and the force constants and the optical constants are calculated.The calculating results are in good agreement with the experiment data. |
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| Keywords: | DBr molecule ground state ab initio structure potential energy function |
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