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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study of the CsNa Molecule: Adiabatic and Diabatic Potential Energy and Dipole Moment
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Theoretical Study of the CsNa Molecule: Adiabatic and Diabatic Potential Energy and Dipole Moment

机译：CsNa分子的理论研究：绝热和绝热势能和偶极矩

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摘要

The adiabatic and diabatic potential energy curves of the low-lying electronic states of the NaCs molecule dissociating into Na (3s, 3p) + Cs (6s, 6p, 5d, 7s, 7p, 6d, 8s, 4f) have been investigated. The molecular calculations are performed using an ab initio approach based on nonempirical pseudopotential, parametrized l-dependent polarization potentials and full configuration interaction calculations through the CIPCI quantum chemistry package. The derived spectroscopic constants (R_e, D_e, T_e, ω_e, ω_ex_e, and B_e) of the ground state and lower excited states are compared with the available theoretical and experimental works. Moreover, accurate permanent and transition dipole moment have been determined as a function of the internuclear distance. The adiabatic permanent dipole moment for the first nine ~1Σ~+ electronic states have shown both ionic characters associated with electron transfer related to Cs~+Na~-and Cs~-Na~+ arrangements. By a simple rotation, the diabatic permanent dipole moment is determined and has revealed a linear behavior, particularly at intermediate and large distances. Many peaks around the avoided crossing locations have been observed for the transition dipole moment between neighbor electronic states.
机译：研究了NaCs分子低电子态分解成Na（3s，3p）+ Cs（6s，6p，5d，7s，7p，6d，8s，4f）的绝热和绝热势能曲线。分子计算是使用从头算的方法进行的，该方法基于非经验性伪势，参数化的l依赖性极化电势以及通过CIPCI量子化学软件包进行的完整构型相互作用计算。将导出的基态和低激发态的光谱常数（R_e，D_e，T_e，ω_e，ω_ex_e和B_e）与可用的理论和实验工作进行比较。而且，已经确定了精确的永久和过渡偶极矩作为核间距离的函数。前九个〜1Σ〜+电子态的绝热永久偶极矩已显示与Cs〜+ Na〜-和Cs〜-Na〜+排列有关的电子转移相关的离子特征。通过简单的旋转，即可确定非绝热永久偶极矩，并显示出线性行为，尤其是在中距离和远距离时。对于相邻电子状态之间的跃迁偶极矩，已经观察到了避免的交叉位置周围的许多峰。

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