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High-level configuration interaction method including the spin-orbit coupling is used to investigate the low-lying excited electronic states of AuB that is not reported experimentally. The electronic structure in our work is preformed through the three steps stated below. First of all, Hartree-Fock method is performed to compute the singlet-configuration wavefunction as the initial guess. Next, we generate a multi-reference wavefunction by using the state-averaged complete active space self-consistent field (SACASSCF). Finally, the wavefunctions from CASSCF are utilized as reference, the exact energy point values are calculated by the explicitly correlated dynamic multi-reference configuration interaction method (MRCI). The Davidson correction (+Q) is put forward to solve the size-consistence problem caused by the MRCI method. To ensure the accuracy, the spin-orbit effect and correlation for inner shell electrons and valence shell electrons are considered in our calculation. The potential energy curves of 12 Λ-S electronic states are obtained. According to the explicit potential energy curves, we calculate the spectroscopic constants through solving radial Schrödinger equation numerically. We analyze the influence of electronic state configuration on the dipole moment by using the variation of dipole moment with nuclear distance. The spin-orbit matrix elements for parts of low-lying exciting states are computed, and the relation between spin-orbit coupling and predissociation is discussed. The predissociation is analyzed by using the obtained spin-orbit matrix elements of the 4 Λ-S states which spilt into 12 Ω states. It indicates that due to the absence of the intersections between the curves of spin-orbit matrix elements related with the 4 low-lying Λ-S states, the predissociation for these low-lying exciting states will not occur. Finally, the properties of optical transition between the ground Ω state
$ {\rm A}^{1}{{{\Pi}}}_{1} $ and first excited Ω state$ {{\mathrm{X}}}^{1}{{{\Sigma }}}_{{0}^{+}} $ are discussed in laser-cooling filed by analyzing the Franck-Condon factors and radiative lifetime. And the transition dipole moment is also calculated. But our results reveal that the AuB is not an ideal candidate for laser-cooling. In conclusion, this work is helpful in deepening the understanding of AuB, especially the structures of electronic states, interaction between excited states, and optical transition properties. All the data presented in this paper are openly available athttps://www.doi.org/10.57760/sciencedb.j00213.00009 .[1] [2] [3] [4] [5] [6] [7] [8] [9] [10] [11] [12] [13] [14] [15] [16] [17] [18] [19] [20] [21] [22] [23] [24] [25] [26] [27] [28] [29] [30] [31] [32] [33] [34] [35] [36] [37] [38] -
基组 $ {{\mathrm{A}}}^{1}{{{\Pi}}}_{} $ $ {{\mathrm{a}}}^{3}{{{{\Sigma }}}^{+}}_{} $ $ {{\mathrm{b}}}^{3}{{{\Pi}}}_{} $ $ {{\mathrm{C}}}^{1}{{{{\Sigma }}}^{-}}_{} $ $ {{\mathrm{d}}}^{3}{{{\Pi}}}_{} $ $ {{\mathrm{D}}}^{1}{{{\Sigma }}}^{+} $ $ {{\mathrm{E}}}^{1}{{{\Pi}}}_{} $ $ {{\mathrm{e}}}^{3}{{{\Pi}}}_{} $ $ {{\mathrm{F}}}^{1}{{{{\Sigma }}}^{-}}_{} $ Tz 0.23% 0.54% 0.20% 0.45% 0.09% 0.09% 0.03% 0.03% 0.06% Qz 0.44% 0.40% 0.52% 0.12% 0.51% 0.44% 0.11% 0.51% 0.85% Cbs 0.60% 0.30% 0.75% 0.12% 0.75% 0.69% 0.17% 0.87% 1.43% 
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State $ {T}_{{\mathrm{e}}} $/cm–1 $ {R}_{{\mathrm{e}}} $/Å $ {\omega }_{{\mathrm{e}}} $/cm–1 $ {\omega }_{{\mathrm{e}}}{x}_{{\mathrm{e}}} $/cm–1 $ {B}_{{\mathrm{e}}} $/cm–1 $ {{\mathrm{X}}}^{1}{{{\Sigma }}}^{+} $ 0 1.9199 653.4689 4.3072 0.4383 $ {{\mathrm{A}}}^{1}{{{\Pi}}}_{} $ 21645.3 1.9588 563.2682 12.4886 0.4182 $ {{\mathrm{a}}}^{3}{{{{\Sigma }}}^{+}}_{} $ 23332.1 1.9615 619.1107 16.4840 0.4199 $ {{\mathrm{b}}}^{3}{{{\Pi}}}_{} $ 13971.6 1.9200 642.5563 5.5869 0.4384 $ {{\mathrm{C}}}^{1}{{{{\Sigma }}}^{-}}_{} $ 34906.1 2.0642 458.6218 6.5214 0.3835 $ {{\mathrm{d}}}^{3}{{{\Pi}}}_{} $ 34844.9 2.0462 500.3464 5.2960 0.3858 $ {{\mathrm{D}}}^{1}{{{\Sigma }}}^{+} $ 40356.2 1.8714 718.7886 39.3081 0.4619 $ {{\mathrm{E}}}^{1}{{{\Pi}}}_{} $ 41526.9 2.0421 203.6828 3.8583 0.2750 $ {{\mathrm{e}}}^{3}{{{\Pi}}}_{} $ 41359.1 2.2946 285.2192 8.3651 0.3082 DownLoad:
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$ {\nu }'=0 $ $ {\nu }'=1 $ $ {\nu }'=2 $ $ {\nu }'=3 $ $ {\nu }'=4 $ $ {\nu }''=0 $ $ {A}_{{\nu }'{\nu }''} $ 231785 44573.3 1814.68 0.006897 30.7593 $ {F}_{{\nu }'{\nu }''} $ 0.812704 0.176892 0.010213 0.000151 0.000025 $ {\nu }''=1 $ $ {A}_{{\nu }'{\nu }''} $ 50531.0 142718 72172.0 12638.8 708.147 $ {F}_{{\nu }'{\nu }''} $ 0.154591 0.503995 0.278366 0.057703 0.005151 $ {\nu }''=2 $ $ {A}_{{\nu }'{\nu }''} $ 9276.93 78255.0 59740.6 94354.8 32173.3 $ {F}_{{\nu }'{\nu }''} $ 0.029056 0.238252 0.213114 0.351535 0.135485 $ {\nu }''=3 $ $ {A}_{{\nu }'{\nu }''} $ 1125.95 21601.7 91794.9 4457.90 79060.3 $ {F}_{{\nu }'{\nu }''} $ 0.003433 0.066290 0.279793 0.019213 0.288028 $ {\nu }''=4 $ $ {A}_{{\nu }'{\nu }''} $ 63.7560 3977.66 48473.7 63146.9 9349.84 $ {F}_{{\nu }'{\nu }''} $ 0.000168 0.012065 0.149099 0.194296 0.024241 DownLoad:
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[1] [2] [3] [4] [5] [6] [7] [8] [9] [10] [11] [12] [13] [14] [15] [16] [17] [18] [19] [20] [21] [22] [23] [24] [25] [26] [27] [28] [29] [30] [31] [32] [33] [34] [35] [36] [37] [38] -
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