Electronic states and spectroscopic properties of SiTe and SiTe+

Ab initio based configuration interaction calculations have been carried out to study the low-lying electronic states and spectroscopic properties of the heaviest nonradioactive silicon chalcogenide molecule and its monopositive ion. Spectroscopic constants and potential energy curves of states of both SiTe and SiTe+ within 5 eV are reported. The calculated dissociation energies of SiTe and SiTe+ are 4.41 and 3.52 eV, respectively. Effects of the spin-orbit coupling on the electronic spectrum of both the species are studied in detail. The spin-orbit splitting between the two components of the ground state of SiTe+ is estimated to be 1880 cm(-1). Transitions such as 0(+)(II)-X-1 Sigma(+)(0+), 0+(III)-X-1 Sigma(+)(0+), E (1)Sigma(+)(0+) -X-1 Sigma(+)(0+), and A(1)Pi(1)-(XT0++)-T-1 are predicted to be strong in SiTe. The radiative lifetime of the A(1)Pi state is less than a microsecond. The X-2(2)Pi(1/2)-X-1(2)Pi(3/2) transition in SiTe+ is allowed due to spin-orbit mixing. However, it is weak in intensity with a partial lifetime for the X-2 state of about 108 ms. The electric dipole moments of both SiTe and SiTe+ in their low-lying states are calculated. The vertical ionization energies for the ionization of the ground-state SiTe to different ionic states are also reported.