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Theoretical spectroscopic studies of InI and InI+

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Abstract

Relativistic configuration interaction calculations are carried out to study the electronic structure and spectroscopic properties of InI and InI+. Potential energy curves of the ground and a number of low-lying states are constructed. Spectroscopic parameters of the bound states of both species are computed and compared with the experimental and other theoretical data. Effects of spin-orbit coupling on the spectroscopic properties are studied. Because of the presence of the heavy atoms the effect is large. The spin-orbit splitting of the ground state (X2Π) of InI+ is more than 8350 cm−1. As a result of the strong spin-orbit interaction between X2Π and A2Σ+ of InI+, the potential energy curve of A2Σmath image becomes repulsive. Radiative lifetimes for the spin-forbidden transitions such as A3Πmath image−X1Σmath image and B3Π1 −X1Σmath image of InI and spin-allowed transitions such as B2Σ+−A2Σ+, C2Π−A2Σ+, and B2Σ+−X2Π are calculated. Vertical and adiabatic ionization energies of InI and the electric dipole moments of both the neutral and ionic species are estimated. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010

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