BeF~+离子电子态的光谱常数研究
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摘要
采用从头计算方法(Ab)研究BeF~+离子的光谱性质.在icMRCI+Q/Q5+CV+DK的理论水平下计算得到了BeF~+离子的16个态的势能曲线,为了提高精确度,对势能曲线进行核价相关修正及相对论修正两种修正计算,画出了16个态的势能曲线图.拟合势能曲线得到其光谱常数(D_e,T_e,R_e,ω_e,ω_ex_e,ω_ey_e,B_e,α_e和β_e).分别计算了各个振动态对应的的振动能级.
Ab initio method is used to study the spectroscopic properties of BeF~+ ion. The potential energy curves of the 16 states of BeF~+ ion is calculated at the icMRCI+Q/Q5+CV+DK level of theory. In order to improve the quality of the potential energy curves, core-valence correlation and scalar relativistic corrections are included in the calculations. The graphs of the potential energy curves of the sixteen states are depicted. The spectroscopic constants(D_e, T_e, R_e, ω_e, ω_ex_e, ω_ey_e, B_e, α_e and β_e) of the bound states are given by fitting the potential energy curve. The vibrational levels corresponding to each vibrational state are calculated separately.
Ab initio method is used to study the spectroscopic properties of BeF~+ ion. The potential energy curves of the 16 states of BeF~+ ion is calculated at the icMRCI+Q/Q5+CV+DK level of theory. In order to improve the quality of the potential energy curves, core-valence correlation and scalar relativistic corrections are included in the calculations. The graphs of the potential energy curves of the sixteen states are depicted. The spectroscopic constants(D_e, T_e, R_e, ω_e, ω_ex_e, ω_ey_e, B_e, α_e and β_e) of the bound states are given by fitting the potential energy curve. The vibrational levels corresponding to each vibrational state are calculated separately.
引文
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[15] Wu D L, Tan B, Wen Y F, et al. The low excited state spectra and molecular constants of MgH molecules [J]. J. At. Mol. Phys., 2016, 10: 6 (in Chinese)[伍冬兰, 谭彬, 温玉锋, 等. MgH分子低激发态的光谱和分子常数[J]. 原子与分子物理学报, 2016, 10: 6]
[2] Tai G, Verma R D. The UV Spectrum of BeF [J]. J. Mole. Spec., 1995, 173: 1.
[3] Partridge H, Langhoff S R, Bauschlicher C W. Ab initio calculations on the positive ions of the alkaline-earth oxides, fluorides, and hydroxides[J]. J. Chem. Phys., 1986, 84: 4489.
[4] Ornellas F R, Machado F B C, Roberto-Neto O. A theoretical study of the molecules BeF and BeF+ in their lowest-lying electronic states[J]. Mol. Phys., 1992, 77 : 1169.
[5] Chen H J, Wang Q W, Yang T Y, et al. The analytic potential energy function and spectral constant of BeFx (x=0, + 1) [J]. Journal of Chongqing University of Science and Technology, 2010, 12: 194 (in Chinese)[陈恒杰, 王全武, 阳廷义, 等. BeFx(x=0,±1)的解析势能函数和光谱常数[J]. 重庆科技学院学报, 2010, 12: 194]
[6] Moore C E. Atomic energy levels Vol. 1. Nat. Stand. Ref. Data Ser[M]. Washington: Nat. Bur. Stand, 1971.
[7] Werner H J, Knowles P J, Lindh R, et al. Wolf A 2010 MOLPRO: a package of ab initio programs, see http://www.molpro.net.
[8] Le Roy R J. LEVEL 8.0: A computer program for solving the radial Schr?dinger equation for bound and quasibound levels[M]. University of Waterloo Chemical Physics Research Report CP-663, 2007.
[9] Werner H J, Knowles P J. A second order multiconfiguration SCF procedure with optimum convergence [J]. J. Chem. Phys., 1985, 82: 5053.
[10] Knowles P J, Werner H J. An efficient second-order MC SCF method for long configuration expansions[J]. Chem. Phys. Lett., 1985, 115: 259.
[11] Langhoff S R, Davidson E R. Configuration interaction calculations on the nitrogen molecule[J]. Int. J. Quan. Chem., 1974, 8: 61.
[12] Richartz A, Buenker R J, Peyerimhoff S D. Ab initio MRD-CI study of ethane: The 14-25 eV PES region and Rydberg states of positive ions[J]. Chem. Phys., 1978, 28: 305.
[13] Deyonker N J, Peterson K A, Wilson A K. Systematically convergent correlation consistent basis sets for molecular core-valence correlation effects: the third-row atoms gallium through krypton[J]. J. Phys. Chem. A, 2007, 111: 11383.
[14] De Jong W A, Harrison R J, Dixon D A. Parallel Douglas–Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas-Kroll contracted basis sets[J]. J. Chem. Phys., 2001, 114: 48.
[15] Wu D L, Tan B, Wen Y F, et al. The low excited state spectra and molecular constants of MgH molecules [J]. J. At. Mol. Phys., 2016, 10: 6 (in Chinese)[伍冬兰, 谭彬, 温玉锋, 等. MgH分子低激发态的光谱和分子常数[J]. 原子与分子物理学报, 2016, 10: 6]