Abstract

The dependences of potential energies E(R) for 48 states of the Ar*–He collision complex on the interatomic distance R were obtained using multiconfigurational methods of quantum mechanics with consideration of spin–orbit coupling with active space (6, 7). The values E(R ≥ 10 Å) are in good agreement, with an accuracy of 10–200 cm^–1 (0.05–0.3%), with energies of Ar atom states.

中文翻译：

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Ar * –He碰撞配合物的势能曲线的计算

摘要

考虑到自旋轨道与活动空间的耦合，使用量子力学的多结构方法获得了Ar * –He碰撞配合物的48种状态的势能E（R）对原子间距离R的依赖关系（6，7）。值È（ř ≥10埃）有很好的一致性，具有10-200厘米的准确度^-1（0.05-0.3％），用Ar原子态的能量。