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中国物理学会期刊

LiC分子基态及其低电子激发态的多参考组态相互作用方法研究

CSTR: 32037.14.aps.59.4556

Multi-reference configuration interaction of the ground and low-lying excited states of LiC

CSTR: 32037.14.aps.59.4556
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  • 采用包含Davidson修正的多参考组态相互作用(MRCI+Q)方法结合6-311++G(3df,3pd)基组计算了LiC分子基态(X4Σ-)以及五个低电子激发态(a2Π, b2Δ, c2Σ-, d2Σ+, A4 

    The potential energy curves (PECs) for the ground electronic state X4Σ-and five low-lying excited electronic states (a2Π, b2Δ, c2Σ-, d2Σ+, A4Π) of LiC have been calculated using the multiconfiguration reference configuration interaction method including Davidson correction (MRCI+Q). And PECs were fitted to analytical Murrell-Sorbie potential function to deduce the spectroscopic parameters of equilibrium bond length Re, rotation coupling constant ωe, anharmonic constant ωeχe, equilibrium rotation constant Be and vibration-rotation coupling constant αe. Those values were also compared with the other results currently available. By solving the radial Schrdinger equation of nuclear motion, the vibration levels, inertial rotation constant and six centrifugal distortion constants (Dν, Hν, Lν, Mν,Nν,and Oν) are reported for the first time.

     

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