화학공학소재연구정보센터
Chemical Physics Letters, Vol.411, No.1-3, 144-149, 2005
Theoretical studies of the electronic spectrum of SnSe
Multireference configuration interaction calculations are performed on the SnSe molecule to study its electronic spectrum within 5 eV of energy. Potential energy curves of the ground and low-lying electronic states, which correlate with the lowest dissociation limit, are constructed. Spectroscopic constants (T-e, r(e), omega(e)) of nine bound states of SnSe are reported. The ground-state dissociation energy is estimated to be 4.38 eV. The spin-orbit interaction has also been included in the calculation. Transition dipole moments of several dipole-allowed and spin-forbidden transitions are computed. Transitions such as Sigma(1)Sigma(0+)(+)-X(1)Sigma(0+)(+) and D(1)Pi(1)-X(1)Sigma(0+)(+) are found to be more probable. The radiative lifetimes of A0(+)-X(1)Sigma(0+)(+) and B1-X(1)Sigma(0+)(+) are predicted to be about 11 and 130 mu s, respectively. Dipole moments of the ground and low-lying states are estimated and compared with observed data. (c) 2005 Elsevier B.V. All rights reserved.