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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.
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关键词:
- 透热模型 /
- 姜-泰勒效应 /
- 电子-振动-自旋耦合
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.-
Keywords:
- diabatic model /
- Jahn-Teller effect /
- spin-vibronic coupling
[1] Brossard S D, Carrick P G, Chappell E L, Hulegaard S C, Engelkong P C 1986 J. Chem. Phys. 84 2459
[2] Jahn H A, Teller E 1937 Proc. Roy. Soc. A 161 220
[3] Foster S C, Miller T A 1989 J. Phys. Chem. 93 5986
[4] Hoper U, Botschwina P, Koppel H 2000 J. Chem. Phys. 112 4132
[5] Schmidt-Klugmann J, Koppel H, Schmatz S, Botschwina P 2003 Chem. Phys. Lett. 369 21
[6] Zhang S Y, Mo Y X 2009 J. Phys. Chem. A 113 10947
[7] Dunning T H 1989 J. Chem. Phys. 90 1007
[8] Werner H J 1996 Mol. Phys. 89 645
[9] Wilson E B, Decius J C, Cross P C 1955 Molecular Vibrations (Newyork:Dover Publication)pp61—99
[10] Domcke W, Yarkony D R, Koppel H 2004 Conical Intersections (New Jersey:World Scientific Press) p20
[11] Cullum J K, Willoughby R 1985 Lanczos Algorithms for Large Symmetric Eigenvalue Problems(Boston:SLAM) Vols.1,2
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[1] Brossard S D, Carrick P G, Chappell E L, Hulegaard S C, Engelkong P C 1986 J. Chem. Phys. 84 2459
[2] Jahn H A, Teller E 1937 Proc. Roy. Soc. A 161 220
[3] Foster S C, Miller T A 1989 J. Phys. Chem. 93 5986
[4] Hoper U, Botschwina P, Koppel H 2000 J. Chem. Phys. 112 4132
[5] Schmidt-Klugmann J, Koppel H, Schmatz S, Botschwina P 2003 Chem. Phys. Lett. 369 21
[6] Zhang S Y, Mo Y X 2009 J. Phys. Chem. A 113 10947
[7] Dunning T H 1989 J. Chem. Phys. 90 1007
[8] Werner H J 1996 Mol. Phys. 89 645
[9] Wilson E B, Decius J C, Cross P C 1955 Molecular Vibrations (Newyork:Dover Publication)pp61—99
[10] Domcke W, Yarkony D R, Koppel H 2004 Conical Intersections (New Jersey:World Scientific Press) p20
[11] Cullum J K, Willoughby R 1985 Lanczos Algorithms for Large Symmetric Eigenvalue Problems(Boston:SLAM) Vols.1,2
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