Ab initio investigation of the electronic and vibrational properties for the (CaLi)+ ionic molecule
Ab initio investigation of the electronic and vibrational properties for the (CaLi)+ ionic molecule
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DOI：
10.1080/00268976.2016.1140843
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发表时间：
2016-01-01
影响因子：
1.7
通讯作者：
Gadea, Florent Xavier
中科院分区：
文献类型：
--
作者：
Habli, Hela;Mejrissi, Leila;Gadea, Florent Xavier
对卡利~+分子离子的多种电子态进行了广泛的绝热研究。用从头算方法计算了Ca和Li核的绝热势能曲线及其光谱常数（R-e，D-e，omega（e）和T-e），其中包括非经验赝势和核极化势算符通过全组态相互作用（FCI）。此后，所有这些状态的振动能级的能量和它们的间距已被报道。此外，还研究了（1-19）Sigma，（1-12）Pi和（1-8）Delta电子态的电偶极矩曲线。此外，它可以让我们检查极端跃迁偶极矩（TDM）。TDM的这些行为更习惯于估计2（1）Sigma（+）和3（1）Sigma（+）态中所有振动能级的辐射寿命。此外，束缚束缚和束缚自由的贡献已被精确计算，并采用弗兰克-康登（FC）近似。[图形]。
A wide adiabatic study has been performed for numerous electronic states of CaLi+ molecular ion. The adiabatic potential energy curves and their spectroscopic constants (R-e, D-e, omega(e) and T-e) have been calculated using an ab initio approach including a nonempirical pseudo-potential for the Ca and Li cores with the core polarisation potentials operator through full configuration interaction (FCI). Thereafter, the energies of vibrational levels and their spacing for all these states have been reported. In addition, the electric dipole moment curves have been investigated for the (1-19) Sigma, (1-12) Pi and (1-8) Delta electric states. Moreover it lets us check the extreme transition dipole moments (TDM). These behaviours of TDM are more accustomed to estimate the radiative lifetimes for all vibrational levels in 2(1)Sigma(+) and 3(1)Sigma(+) states. Also, the bound-bound and the bound-free contribution have been calculated precisely and by employing a Franck-Condon (FC) approximation.[GRAPHICS].