双原子分子
势能
原子物理学
化学
离子
键离解能
离解(化学)
从头算
多参考配置交互
航程(航空)
组态交互作用
分子物理学
物理
激发态
分子
物理化学
材料科学
有机化学
复合材料
摘要
High-resolution photoelectron spectroscopic data have been used to determine the potential energy curves of the first six electronic states of Ar2+. The potential energy functions properly include the effects of the long-range interactions and of the spin–orbit interaction and are of spectroscopic accuracy (1–2 cm−1) over a wide range of internuclear distances. The total number of adjustable parameters could be reduced to only 12 by truncating the long-range interaction series after the R−6 term and assuming an R-independent spin–orbit coupling constant. This assumption was verified to be valid to an accuracy of ±2 cm−1 over the range of internuclear distances between 3.0 and 4.6 Å. The interaction potential proposed by Siska [P. E. Siska, J. Chem. Phys. 85, 7497 (1986)] was generalized to a form that is expected to be sufficiently flexible to describe chemical bonding in other diatomic molecular ions. The potential energy curves are more accurate than the best available ab initio curves by two orders of magnitude and provide quantitative information on dissociation energies and equilibrium internuclear distances. The local maximum between the two potential wells of the I(1/2g) state was determined to lie 62 cm−1 below the Ar(1S0)+Ar+(2P3/2) dissociation limit, and the II(1/2g) state is found to be significantly more bound (De=177 cm−1) than previously assumed.
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