| CH3S(X2E)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. CH3S(X2E)中电子-振动-自旋耦合能级的理论计算[J]. 原子与分子物理学报, 2011, 28(1): 1-5. DOI: 10.3969/j.issn.1000-0364.2011.01.001 |
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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20273038 10274041 |
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| 摘 要： | 基于透热模型,我们独立开发一套完整的程序包，结合采用量子化学从头计算法研究了CH3S(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。通过对比前人计算结果，根据我们的程序包计算得到的电子-振动-自旋能级较以往的报道符合得较好，并能很容易扩展到更大的分子体系。
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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： | 2010-03-01 |
| 修稿时间： | 2010-05-07 |
Theoretical Studies On Spin-vibronic Spectra of CH3S (X2E) |
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| Zhang Shi-Yang and Mo Yu-xiang. Theoretical Studies On Spin-vibronic Spectra of CH3S (X2E)[J]. Journal of Atomic and Molecular Physics, 2011, 28(1): 1-5. DOI: 10.3969/j.issn.1000-0364.2011.01.001 |
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| Authors: | Zhang Shi-Yang and Mo Yu-xiang |
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| Affiliation: | Physics Department of Tsinghua University |
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| Abstract: | We independently develop a complete software package based on diabatic model. We present an ab initio study of the spin-vibronic couplings in CH3S (X2E) using the program. The diabatic potential energy curves were calculated at the level of CASPT2/cc-pvtz. The calculated spin-vibronic energy levels are compared with the formal calculated data, which indicates that the present calculation has the same accuracy as the previously reported one and can be easily applied to deal with larger molecules. |
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| Keywords: | Diabatic Model Jahn-Teller Spin-Vibronic coupling |
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