Configuration Interaction Study of the Low-Lying Electronic States of GaBi

Abstract

Ab initio based multireference singles and doubles configuration interaction calculations, which include relativistic effective core potentials of the constituting atoms, have been carried out to study the low-lying electronic states of GaBi. Potential energy curves and spectroscopic constants of the electronic states within 46 000 cm -1 of energy have been reported. The ground-state dissociation energy of GaBi is calculated to be 1.24 eV as compared with the observed value of 1.60 ( 0.17 eV. Effects of the spin-orbit coupling on the spectroscopic properties of some low-lying states below 25 000 cm -1 have been studied. A large spin-orbit coupling produces a strong mixing among different Λ-S states and changes the characteristics of the potential energy curves. Several avoided crossings in the potential curves of Ω states of GaBi are also noted. The zero-field splitting of the ground state of GaBi is estimated to be 463 cm + component, which survives the predissociation, are reported to be highly probable. The radiative lifetime of A 3 Π 0 + is estimated, and the component is found to be shortlived. The oscillator strengths of 0 + -0 + and 0 + -1 transitions for the lowest few vibrational levels are reported. A comparison of the electronic spectrum of GaX(X ) P, As, Sb, Bi) molecules has been made.

The dissociation energy of the new diatomic molecules SiPb and GePb

“…Finally, in the same figure the Q el values for a number of group 13-group 15 isoelectronic diatomics with the intragroup 14 species are also included, as obtained by using thelevels reported in a series of theoretical papers based on the multireference single double configuration interaction ͑MRS-DCI͒ approach by Das and co-workers. [57][58][59][60][61][62][63][64][65] In Fig. 2, in accordance with the considerations made previously, the decrease in the partition function for the heavier molecules as a consequence of the increase of the spin-orbit splitting is quite apparent.…”

Matrix isolation ESR and theoretical studies of metal phosphides

“…Balasubramanian and co-workers investigated Ga x As y , 20 Ga x P y , 21,22 In x P y , 23,24 Al x P y , 25 Ga x N y , 26 and In x N y . 11,27 Das and co-workers studied GaAs, 28 GaP, 29 InSb, 30 GaSb, 31 InP, 32 InAs, 33 GaBi, 34 InBi, 35 AlSb, 36 TlAs, 37 TlSb, 37 and TlBi. 37 These studies have demonstrated that the ground and low-lying electronic states of these species have significant electron correlation and are multireference in nature.…”