An ab initio study of ion-pair states of the Br2 molecule


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Abstract

This contribution reports an ab initio study of 18 ion-pair states of the Br2 molecule correlating with the Br+(3PJ=2,1,0,1D2) +Br(1S0) 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 ΔRe = ±0.01 and ±0.05 Å, respectively. For the states correlating to the lowest dissociation asymptote Br+(3P2) + Br(1S0), the accuracy of relative energies is postilions ΔTe ± 0.02 eV. The dipole moment functions for some transitions between the ion-pair and valence states were calculated as well.

About the authors

N. E. Ovchinnikova

Vavilov State Optical Institute

Email: v.alekseev@spbu.ru
Russian Federation, St. Petersburg, 199053

V. A. Alekseev

St. Petersburg State University

Author for correspondence.
Email: v.alekseev@spbu.ru
Russian Federation, St. Petersburg, 199034

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