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Ab initio study of ion-pair states of I2 molecule

Название публикации: 
Ab initio study of ion-pair states of I2 molecule
V. A. Alekseev
Выходные данные публикации: 
ISSN 0030400X, Optics and Spectroscopy, 2014, Vol. 116, No. 3, pp. 329–336. © Pleiades Publishing, Ltd., 2014
Дата публикации: 
This paper reports on ab initio study of the ion-pair states of the I2 molecule, correlating to I+(3 P J=2, 1, 0, 1 D 2) + I−(1 S 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.
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