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

Keywords: LiC,spectroscopic constants,analytical potential energy function,vibrational level
LiC,光谱常数,解析势能函数,振动能级

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Abstract:

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

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