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中国物理学会期刊

CH3O (X2 E)中电子-振动-自旋耦合能级的理论计算

CSTR: 32037.14.aps.60.027106

Theoretical studies on spin-vibronic spectra of CH3 O(X2 E)

CSTR: 32037.14.aps.60.027106
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  • 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.

     

    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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