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Ab Initio Study of Ion-Pair States of I_2 Molecule

机译:I_2分子离子对态的从头算研究

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This paper reports on ab initio study of the ion-pair states of the I_2 molecule, correlating to I~+(~3P_(J= 2, 1, 0), ~1D_2) + I~-(~1S_0) dissociation asymptotes. Calculations are in a rather good agreement with experiment and explain key features of the ion-pair states structure including in particular the remarkable similarity of the gerade state potentials in comparison with the ungerade ones which significantly differ in shape and equilibrium internuclear distance. The dipole moment functions were calculated for the transitions between ion-pair states, correlating to a common and different dissociation thresholds. The dipole moment functions for this type of transitions have been obtained for the first time and are or special interest in the context of resent experimental studies of the amplified spontaneous emission effect on transitions between ion-pair states.
机译:本文从头开始研究了I_2分子的离子对状态,该状态与I〜+(〜3P_(J = 2,1,0),〜1D_2)+ I〜-(〜1S_0)解离渐近线相关。计算与实验非常吻合,并解释了离子对态结构的关键特征,尤其包括与形状和平衡核间距离差异显着的非gerade态相比,gerade态势的显着相似性。计算了离子对状态之间的跃迁的偶极矩函数,与常见和不同的解离阈值相关。首次获得了此类跃迁的偶极矩函数,在对离子对状态之间跃迁的放大自发发射效应的最新实验研究的背景下,它引起了人们的特别关注。

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