| XF2(X=B,N)分子基态的结构与势能函数 |
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| 引用本文： | 肖夏杰,韩晓琴,刘玉芳. XF2(X=B,N)分子基态的结构与势能函数[J]. 物理学报, 2011, 60(6): 63102-063102 |
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| 作者姓名： | 肖夏杰 韩晓琴 刘玉芳 |
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| 作者单位： | (1)河南师范大学物理与信息工程学院,新乡 453007; (2)河南师范大学物理与信息工程学院,新乡 453007;河南质量工程职业学院,平顶山 467000; (3)商丘师范学院物理与信息工程系,商丘 476000 |
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| 基金项目： | 国家自然科学基金(批准号:60977063)、河南省创新型科技人才队伍建设工程(批准号:084100510011)、河南省高等学校杰出科研人才创新工程(批准号:2006KYCX002)资助的课题. |
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| 摘 要： | 基于Gaussian03计算软件利用QCISD方法,选用不同基组对XF2(X=B,N)分子基态结构进行了几何优化,在此基础上选出最优基组D95(df,pd)和D95+(df,pd)分别对BF2和NF2分子的谐振频率、力常数等进行了计算.推导出XF2(X=B,N)分子基态的多体展式势能函数,同时根据势能函数绘制了XF2(X<关键词：2')" href="#">BF22')" href="#">NF2结构势能函数
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| 关 键 词： | BF2 NF2 结构 势能函数 |
| 收稿时间： | 2010-08-09 |
Structure and potential energy functionof XF2(X=B,N) molecular ground state |
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| Xiao Xia-Jie,Han Xiao-Qin,Liu Yu-Fang. Structure and potential energy functionof XF2(X=B,N) molecular ground state[J]. Acta Physica Sinica, 2011, 60(6): 63102-063102 |
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| Authors: | Xiao Xia-Jie Han Xiao-Qin Liu Yu-Fang |
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| Affiliation: | Collegel of Physics and Information Engineering, Henan Normal University, Xinxiang 453007 China; Henan Quality Polytechnics, Pingdingshan 467000 China;Department of Physics and Information Engineering, Shangqiu Normal College, Shangqiu 476000 China;Collegel of Physics and Information Engineering, Henan Normal University, Xinxiang 453007 China |
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| Abstract: | Based on the Gaussian03 calculation software, QCISD method is used to optimize the possible ground-state structures of XF2(X=B,N) molecules with the different basis sets. On this basis, the resonant frequencies and force constants are calculated with the D95(df, pd) and D95+(df, pd) basis sets respectively. The potential energy functions of XF2(X=B,N) are derived from the many-body expansion theory. At the same time, according to the potential energy functions, three equivalent potential energy diagrams for the XF2(X=B,N) ground states are drawn. The potential energy surface is verified to be consistent with the three atomic molecular geometry. The structures and the features of XF2(X=B,N) can correctly reappear on the potential surface. |
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| Keywords: | BF2 NF2 structure potential energy function |
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