| CH3O (X2 E)中电子-振动-自旋耦合能级的理论计算 |
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| 引用本文： | 张士扬,莫宇翔. CH3O (X2 E)中电子-振动-自旋耦合能级的理论计算[J]. 物理学报, 2011, 60(2): 27106-027106 |
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| 作者姓名： | 张士扬 莫宇翔 |
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| 作者单位： | 清华大学物理系,原子分子纳米科学教育部重点实验室,北京 100084 |
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| 基金项目： | 国家自然科学基金(批准号:20273038,10274041)资助的课题. |
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| 摘 要： | 基于透热模型,采用量子化学从头计算法研究了CH3O(X2E)自由基中电子-振动-自旋轨道相互作用.透热势能面通过CASPT2/cc-pVTZ方法计算获得.通过对比实验数据,计算得到的电子-振动-自旋能级较以往的报道获得了更精确的计算结果.关键词：透热模型姜-泰勒效应电子-振动-自旋耦合
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| 关 键 词： | 透热模型 姜-泰勒效应 电子-振动-自旋耦合 |
| 收稿时间： | 2010-01-16 |
Theoretical studies on spin-vibronic spectra of CH3O(X2E) |
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| Zhang Shi-Yang,Mo Yu-Xiang. Theoretical studies on spin-vibronic spectra of CH3O(X2E)[J]. Acta Physica Sinica, 2011, 60(2): 27106-027106 |
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| Authors: | Zhang Shi-Yang Mo Yu-Xiang |
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| Affiliation: | Department of Physics, Key Laboratory for Atomic and Molecular Nanosciences of Ministry of Education, Tsinghua University, Beijing 100084, China;Department of Physics, Key Laboratory for Atomic and Molecular Nanosciences of Ministry of Education, Tsinghua University, Beijing 100084, China |
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| Abstract: | We made an ab initio study of the spin-vibronic couplings in CH3O (X2E) based on diabatic model. The diabatic potential energy curves were calculated at the level of CASPT2/cc-pvtz. The calculated spin-vibronic energy levels are compared with the experimental data, which indicates that the present calculation has higher accuracy than the previously reported ones. |
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| Keywords: | diabatic model Jahn-Teller effect spin-vibronic coupling |
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