화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.105, No.13, 3232-3239, 2001
Ab initio based configuration interaction study of the electronic spectrum of GeS
The electronic spectrum of GeS has been studied by using ab initio based multireference configuration interaction calculations which include relativistic effective core potentials of Ge and S atoms. Potential-energy curves of 27 Lambda -S states of GeS correlating with two dissociation limits have been computed. Spectroscopic constants of bound states are computed and compared with some of the observed states such as X(1)Sigma (+), a(3)Sigma (+), b(3)Pi, A(1)Pi, and E(1)Sigma (+). The ground state of GeS is composed of two dominant configurations:...sigma (2)pi (4) and ...sigma (2)pi (3)pi* with r(e) = 2.039 Angstrom and omega (e) = 549 cm(-1), which compare well with the observed values. The ground-state dissociation energy of GeS is also estimated. The observed E state is assigned to 2(1)Sigma (+). Effects of the spin-orbit coupling have been explored on 18 Lambda -S states all of which converge with the lowest dissociation limit P-3(g)(Ge) + P-3(g)(S). Potential-energy curves of all 50 Omega states arising from the spinorbit interactions in these Lambda -S states are computed. Transition probabilities of some dipole-allowed transitions are estimated. Transitions such as b(3)Pi (0+)-X(1)Sigma (+)(0+) and b(3)Pi (1)-X(1)Sigma (+)(0+) which are analogous to the Cameron bands of the isovalent CO are investigated. The observed a(3)Sigma (+)(1)-X(1)Sigma (+)(0+) transition of GeS is also studied. Radiative lifetimes of A(1)Pi (1), E(1)Sigma (+)(0+), a(3)Sigma (+)(1), b3 Pi (0+), b(3)Pi (1), and some other components are estimated.