화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.106, No.11, 2685-2694, 2002
Configuration interaction study of the low-lying electronic states of GaBi
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 A-S states and changes the characteristics of the potential energy curves. Several avoided crossings in the potential curves of 9 states of GaBi are also noted. The zero-field splitting of the ground state of GaBi is estimated to be 463 cm(-1). The A(3)Pi-X(3)Sigma(-) transition has been predicted to be quite strong. Three other transitions, namely, A(3)Pi-(3)Pi, 2(1)Sigma(+)-(1)Pi, and 2(1)Sigma(+)-(1)Sigma(+) are also studied. A few transitions from the A(3)Pi(0)(+) component, which survives the predissociation, are reported to be highly probable. The radiative lifetime of A(3)Pi(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.