An ab initio study of ion-pair states of the Br-2 molecule

作者：Ovchinnikova N E; Alekseev V A^*

来源：Optics and Spectroscopy, 2016, 120(2): 192-198.

DOI：10.1134/S0030400X16020181

This contribution reports an ab initio study of 18 ion-pair states of the Br-2 molecule correlating with the Br+((3) P (J=2,1,0,) (1) D (2)) +Br-((1) S (0)) dissociation asymptotes. Calculations were performed on the CASSCF/CASPT2 level of theory taking into account electron correlations and with inclusion of the spinorbit coupling. Ab initio results are compared with the experiment. For gerade and ungerade ion-pair potentials, the difference between calculated and experimental values of the equilibrium internuclear distance does not exceed Delta R (e) = +/- 0.01 and +/- 0.05 , respectively. For the states correlating to the lowest dissociation asymptote Br+((3) P (2)) + Br-((1) S (0)), the accuracy of relative energies is postilions Delta T (e) +/- 0.02 eV. The dipole moment functions for some transitions between the ion-pair and valence states were calculated as well.

• 出版日期2016-2