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^7Li2分子B^1Ⅱu及X^1∑g^＋态的准确平衡几何、离解能及谐振频率

ISSN号：1000-0364
期刊名称：《原子与分子物理学报》
时间：0
分类：O561.1[理学—原子与分子物理;理学—物理]
作者机构：[1]信阳师范学院物理与信息工程学院,信阳464000, [2]阿南师范大学物理系,新乡453007
相关基金：国家自然科学基金（10574039）;河南省教育厅自然科学基础研究计划项目（2006140008,2007140015）;河南省杰出人才创新基金（2006KYCX002）

关键词：原子与分子物理, 分子结构与势能函数, LI2, 激发态, Murrell—Sorbie函数, atomic and molecular physics, molecular structure and potential function, Li2, excited state, Murrell-Sorbie function

中文摘要：

使用SAC／SAC-CI方法，利用6-311G，6-311＋＋G，6-311G（3df，3pd），D95V（d，P），D95，D95V，6-311＋＋G（3df,3pd）。D95（3df,3pd）、cc—PVTZAt和AUG-cc-PVTZ等基组，对Li2分子的B^1IIu及X^1∑g^＋态的平衡几何进行了优化计算．同时，在优化得到的平衡位置附近、于同一条件下通过精细的单点能扫描，也获得了相应基组下的平衡核间距、发现优化计算结果与精细的单点能扫描结果不一致．分析表明由单点能扫描获得的平衡核间距应更为合理．通过对平衡核间距及计算离解能的比较，得出了对B^1Ⅱu态而言AUG-cc-PVTZ基组为最优基组的结论．在AUG-cc-PVTZ基组下，于0.135～1.5nnl范围内，利用SAC的GSUM（Group Sum of Operators）方法对X^1∑g^＋态、SAC-CI的GSUM方法对B^1Ⅱu态进行单点能扫描、并用正规方程组拟合出了相应的解析势能函数．利用解析势能函数的物理意义并结合RKR方法，计算出了X^1∑g^＋态及B^1Ⅱu态的谐振频率，理论计算结果与实验值较为一致．

英文摘要：

The equilibrium geometries of the ground state x^1∑g^＋ and the second singlet excited state B^1/Ⅱu of dimer ^7Li2 have been calculated using the SAC/SAC-CI method at numerous basis sets such as 6-311G, 6-311 ＋＋G, 6-311G（3df,3pd）, D95V（d,p）, D95, D95V, 6-311＋＋G（3df,3pd）, cc-PVTZ, D95（3df, 3pd） and AUG-cc-PVTZ. At the same time, the single-point energy seanning has also been made at each basis set near the equilibrium internuclear separation obtained by geometry optimization to obtain the more accurate one. The disagreement between the result obtained by geometry optimization and the one attained by sin- gle-point energy scanning has been found. And analyses show that the result attained by single-point energy scanning should be more reasonable. The conelusion is gained that the basis set AUG-cc-PVTZ is a most suit- able one for the B^1/Ⅱu state calculation of dimer ^7Li2. The complete potential energy curves for these tw ostates are further scanned using SAC/AUG-cc-PVTZ method for the X^1∑g^＋ state and SAC-CI/AUG-cc- PVTZ method for the B^1Ⅱu state over the internuclear separation range from 0.135 to 1.5 nm, then have a least-squares fit into Murrell-Sorbie function, and last the harmonic frequencies are calculated, which are in good agreement with the experimental data.

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