MRDCI studies on the electronic states of InBr and InBr

作者：Banerjee Amartya; Pramanik Anup; Chakrabarti Susmita; Das Kalyan Kumar^*

来源：Journal of Molecular Structure (Theochem), 2009, 893(1-3): 37-47.

DOI：10.1016/j.theochem.2008.09.015

• Indium bromide
• Electronic states
• Configuration interaction
• Potential energy curves
• Spectroscopic constants

Ab initio, based relativistic configuration interaction calculations have been performed to study the electronic structure and spectroscopic properties of InBr and InBr . Potential energy curves of a large number of states of both the species are constructed. The influence of the spin-orbit coupling on their electronic spectra is studied in detail. The heavy atom effect on the nature of the C-1 Pi state of the indium halide molecules is discussed. The radiative lifetimes of the spin-forbidden transitions, A(1)Pi(0 )-(XE0 )-E-1, and B-3 Pi(1)-X1 Sigma( )(0), of InBr, and spin allowed transitions, B-2 Sigma( )-X-2 Sigma( ) C-2 Pi-X-2 Sigma( ) and B-2 Pi(1)-X-1 Sigma( )(0), of InBr are calculated. Transition probabilities of the parallel and perpendicular components of B-2 Sigma(1)(1/2)-X-2 Sigma( )(1/2) and B-2 Sigma(1/2)-A(2)(2)Pi(1/2) ofthe ion are computed. Ionization energies of InBr as well as electric dipole moments of both neutral and ionic species are reported.

• 出版日期2009-1-15