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利用单双激发多参考组态相互作用方法获得了LiAl分子基态X1∑+及七个激发态a3∏, A1∏, b3∑+, c3∑+, B1∏, C1∑+, d3∏的势能曲线, 通过势能曲线得到各态的平衡核间距Re, 进而求得绝热激发能和垂直激发能.计算结果表明:c3∑+ 电子态是一个不稳定的排斥态, A1∏态是一个较弱的束缚态, 其余6个电子态均为束缚态; b3∑+与 c3∑+态之间存在预解离现象; 8个电子态分别解离到两个通道, 即Li(2S)+Al(2P0)与Li(2P0)+Al(2P0). 接着将势能曲线拟合到Murrel-Sorbie解析势能函数形式, 据此获得各态的光谱数据:基态X1∑+的平衡键长为0.2863 nm, 谐振频率为316 cm-1, 解离能De为1.03 eV, 激发态a3∏, A1∏, b3∑+, c3∑+, B1∏, C1∑+, d3∏的垂直激发能依次为0.27, 0.83, 1.18, 1.14, 1.62, 1.81, 2.00 eV; 解离能依次为1.03, 0.82, 0.26, 排斥态, 1.54, 1.10, 0.93 eV, 相应谐振频率 ωe为339, 237, 394, 排斥态, 429, 192, 178 cm-1. 通过求解核运动的薛定谔方程找到了J=0时 LiAl分子7个束缚电子态的振动能级和转动惯量.
[1] Boldyrev A I, Simons J, Schleyer P V R 1993 J. Chem. Phys. 99 8793
[2] Boldyrev A I, Gonzales N, Simons J 1994 J. Phys. Chem. 98 9931
[3] Brock L R, Pilgrim J S, Duncan M A 1994 Chem. Phys. Lett. 230 93
[4] Gutsev G L, Jena P, Bartlett R J 1999 J. Chem. Phys. 110 2928
[5] Ruette F, Sánchez M, Añez R, Bermúdez A, Sierraalta A 2005 J. Mol. Struct. (Theochem) 729 19
[6] Wang J C, Zhai D M, Guo F, Ouyang Y F, Du Y, Feng Y P 2008 Theor. Chem. Account. 121 165
[7] Chen H J, Cheng X L, Tang H Y, Wang Q W, Su X F 2010 Acta Phys. Sin. 59 4556 (in Chinese) [陈恒杰, 程新路, 唐海燕, 王全武, 苏欣芳 2010 物理学报 59 4556]
[8] Chen H J, Tang H Y, Cheng X L, Wang Q W 2010 Acta Phys. -Chim. Sin. 26 740 (in Chinese) [陈恒杰, 唐海燕, 程新路, 王全武 2010 物理化学学报 26 740]
[9] Sun B G, Chen H J, Liu F K, Yang Y H 2011 Acta Chem. Sin. 69 761 (in Chinese) [孙宝光, 陈恒杰, 刘丰奎, 杨耀辉 2011 化学学报 69 761]
[10] Langhoff S R, Davidson E R 1974 Int. J. Quantum Chem. 8 61
[11] Krishnan R, Binkley J S, Seeger R, Pople J A 1980 J. Chem. Phys. 72 650
[12] Mclean A D, Chandler G S 1980 J. Chem. Phys. 72 5639
[13] Dunning Jr T H 1989 J. Chem. Phys. 90 1007
[14] Woon D E, Dunning Jr T H 1993 J. Chem. Phys. 98 1358
[15] Neese F 2012 Revision 2.9.01 February 2012 ORCA–An ab initio, DFT and semiempircal SCF-MO package
[16] Sansonetti J E, Martin W C 2005 J. Phys. Chem. Ref. Data 34 1559
[17] Zhu Z H, Yu H G 1997 Molecular Structure and Potential Energy Function (Beijing:Science Press) (in Chinese) [朱正和, 俞华根 1997 分子结构与势能函数 (北京:科学出版社)]
[18] Liu D M, Zhang S D 2012 Acta Phys. Sin. 61 033101 (in Chinese) [刘东梅, 张树东 2012 物理学报 61 033101]
[19] Shi D H, Wei X, Hui L, Sun J F, Zhu Z L, Liu Y F 2012 Spectro. Acta A 93 367
[20] Shi D H, Li W T, Sun J F, Zhu Z L 2012 Internal. J. Quan. Chem. 1002 1
[21] Le Roy R J 2007 'Level8.0:A Computer Program for Solving the Radial Schrödinger Equation for Bound and Quasibound Levels' University of Waterloo Chemical Physics Research Report No. CP-663
-
[1] Boldyrev A I, Simons J, Schleyer P V R 1993 J. Chem. Phys. 99 8793
[2] Boldyrev A I, Gonzales N, Simons J 1994 J. Phys. Chem. 98 9931
[3] Brock L R, Pilgrim J S, Duncan M A 1994 Chem. Phys. Lett. 230 93
[4] Gutsev G L, Jena P, Bartlett R J 1999 J. Chem. Phys. 110 2928
[5] Ruette F, Sánchez M, Añez R, Bermúdez A, Sierraalta A 2005 J. Mol. Struct. (Theochem) 729 19
[6] Wang J C, Zhai D M, Guo F, Ouyang Y F, Du Y, Feng Y P 2008 Theor. Chem. Account. 121 165
[7] Chen H J, Cheng X L, Tang H Y, Wang Q W, Su X F 2010 Acta Phys. Sin. 59 4556 (in Chinese) [陈恒杰, 程新路, 唐海燕, 王全武, 苏欣芳 2010 物理学报 59 4556]
[8] Chen H J, Tang H Y, Cheng X L, Wang Q W 2010 Acta Phys. -Chim. Sin. 26 740 (in Chinese) [陈恒杰, 唐海燕, 程新路, 王全武 2010 物理化学学报 26 740]
[9] Sun B G, Chen H J, Liu F K, Yang Y H 2011 Acta Chem. Sin. 69 761 (in Chinese) [孙宝光, 陈恒杰, 刘丰奎, 杨耀辉 2011 化学学报 69 761]
[10] Langhoff S R, Davidson E R 1974 Int. J. Quantum Chem. 8 61
[11] Krishnan R, Binkley J S, Seeger R, Pople J A 1980 J. Chem. Phys. 72 650
[12] Mclean A D, Chandler G S 1980 J. Chem. Phys. 72 5639
[13] Dunning Jr T H 1989 J. Chem. Phys. 90 1007
[14] Woon D E, Dunning Jr T H 1993 J. Chem. Phys. 98 1358
[15] Neese F 2012 Revision 2.9.01 February 2012 ORCA–An ab initio, DFT and semiempircal SCF-MO package
[16] Sansonetti J E, Martin W C 2005 J. Phys. Chem. Ref. Data 34 1559
[17] Zhu Z H, Yu H G 1997 Molecular Structure and Potential Energy Function (Beijing:Science Press) (in Chinese) [朱正和, 俞华根 1997 分子结构与势能函数 (北京:科学出版社)]
[18] Liu D M, Zhang S D 2012 Acta Phys. Sin. 61 033101 (in Chinese) [刘东梅, 张树东 2012 物理学报 61 033101]
[19] Shi D H, Wei X, Hui L, Sun J F, Zhu Z L, Liu Y F 2012 Spectro. Acta A 93 367
[20] Shi D H, Li W T, Sun J F, Zhu Z L 2012 Internal. J. Quan. Chem. 1002 1
[21] Le Roy R J 2007 'Level8.0:A Computer Program for Solving the Radial Schrödinger Equation for Bound and Quasibound Levels' University of Waterloo Chemical Physics Research Report No. CP-663
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