Abstract

The ground and 10 lowest excited \(^{1}\Sigma _{g}^{ + }\) adiabatic electronic states of the Na₂ dimer are calculated using the pseudopotential method. The use of the basis [7s6p5d4f] of atomic orbitals makes it possible to extend the range of available internuclear distances up to 1.7–50 Å. It is found that the theoretical values of the T_e and D_e constants are in a good agreement with the experimental ones. Herein you will find the sample calculations of the radial non-adiabatic coupling matrix elements enable to transform the basis of the adiabatic states to quasidiabatic one. It is found also that the Le Roy modified radius scales down the left boundary of an asymptotic range for the electronic state with the (3s + 5p) dissociation limit and for the higher states.

中文翻译：

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Na 2二聚体的最低$$ ^ {1} \ Sigma _ {g} ^ {+} $$状态的从头算

摘要

使用伪电势方法计算Na ₂二聚体的基态和最低的10个受激绝热电子态（^ {1} \ Sigma _ {g} ^ {+} \）。通过使用原子轨道的基础[7 s 6 p 5 d 4 f ]，可以将可用核间距增加到1.7–50Å。发现T _e和D _e的理论值常数与实验值一致。在这里，您将发现径向非绝热耦合矩阵元素的样本计算，可以将绝热状态的基础转换为准绝热状态。还发现，对于具有（3 s + 5 p）离解极限的电子态和较高的态，Le Roy修正的半径按渐近范围的左边界缩小。