| 用从头算方法研究GeCl2分子的非谐振力场和光谱常数 |
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| 引用本文： | 庞伟秀,孙运斌,赵建军,鲁毅.用从头算方法研究GeCl2分子的非谐振力场和光谱常数[J].化学物理学报,2016,29(6):657-662. |
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| 作者姓名： | 庞伟秀 孙运斌 赵建军 鲁毅 |
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| 作者单位： | 包头师范学院物理科学与技术学院, 内蒙古自治区磁学与磁性材料重点实验室, 包头 014030,包头师范学院物理科学与技术学院, 内蒙古自治区磁学与磁性材料重点实验室, 包头 014030,包头师范学院物理科学与技术学院, 内蒙古自治区磁学与磁性材料重点实验室, 包头 014030,包头师范学院物理科学与技术学院, 内蒙古自治区磁学与磁性材料重点实验室, 包头 014030 |
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| 摘 要： | 用从头算方法的MP2和CCSD（T）方法结合cc-pVTZ基组计算了二氯化锗同位素（70GeCl2、72GeCl2和76GeCl2）分子的平衡结构、光谱常数和非谐振力场.二氯化锗的几何结构、转动常数、振转相互作用常数、谐频、非谐振常数、四次和六次离心畸变常数、三次和四次力常数的计算结果与实验结果符合较好，二氯化锗分子的同位素效应较小，可能的原因是Ge同位素的质量变化相对较小.两种方法计算的结果均与实验结果符合，但CCSD（T）方法比MP2计算结果的偏差稍大一些，可能的原因是CCSD（T）方法在描述过共价Cl原子的电子相关时不够充分.
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| 关 键 词： | 非谐振力场 光谱常数 GeCl2分子 |
| 收稿时间： | 2016/4/14 0:00:00 |
| 修稿时间： | 2016/6/23 0:00:00 |
Ab initio Study of Anharmonic Force Field and Spectroscopic Constants for Germanium Dichloride |
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| Wei-xiu Pang,Yun-bin Sun,Jian-jun Zhao and Yi Lu.Ab initio Study of Anharmonic Force Field and Spectroscopic Constants for Germanium Dichloride[J].Chinese Journal of Chemical Physics,2016,29(6):657-662. |
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| Authors: | Wei-xiu Pang Yun-bin Sun Jian-jun Zhao and Yi Lu |
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| Institution: | Key Laboratory of Magnetism and Magnetic Materials at Universities of Inner Mongolia Autonomous Region, Department of Physics, Baotou Normal University, Baotou 014030, China,Key Laboratory of Magnetism and Magnetic Materials at Universities of Inner Mongolia Autonomous Region, Department of Physics, Baotou Normal University, Baotou 014030, China,Key Laboratory of Magnetism and Magnetic Materials at Universities of Inner Mongolia Autonomous Region, Department of Physics, Baotou Normal University, Baotou 014030, China and Key Laboratory of Magnetism and Magnetic Materials at Universities of Inner Mongolia Autonomous Region, Department of Physics, Baotou Normal University, Baotou 014030, China |
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| Abstract: | Ab initio study of the equilibrium structure, spectroscopy constants, and anharmonic force field for several isotopomers of germanium dichloride (70GeCl2, 72GeCl2, and 76GeCl2) have been carried out at the MP2 and CCSD(T) levels of theory using cc-pVTZ basis set. The calculated geometries, rotational constants, vibration-rotation interaction constants, harmonic frequencies, anharmonic constants, quartic and sextic centrifugal distortion constants, cubic and quartic force constants are compared with experimental data. For small mass differences of the Ge isotopes, the isotopic effects for germanium dichloride are much weaker. The agreements are satisfactory for these two methods, but the deviations of CCSD(T) results are slightly larger than that of MP2, because of CCSD(T)''s inadequate treatment of electron correlation in hypervalent Cl atom. |
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| Keywords: | Anharmonic force field Spectroscopic constants Germanium dichloride |
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