Ab initio calculations on the ground and low-lying excited states of InI

作者：Zou WL; Lin MR^*; Yang XZ; Zhang BZ

来源：Molecular Physics, 2003, 101(19): 2963-2968.

DOI：10.1080/00268970310001614246

Potential energy curves (PECs) of the ground and the low-lying excited states of the InI molecule are computed using the internally contracted multireference singles and doubles configuration interaction with the Davidson correction (ic-MR-CISD + Q) method based on the relativistic effective core potentials (RECPs). The spectroscopic constants are obtained, including the excitation energy (T-e), the equilibrium bond distance (R-e), the dipole moment (mu(e)) and the vibrational constants (omega(e) and omega(e)chi(e)). Finally, we predict the transition dipole moments, the radiative lifetimes, and the Franck-Condon factors for the transitions of A(3)Pi(0+) - X(1)Sigma(0+)(+) and B(3)Pi(1) - X(1)Sigma(0+)(+). The results reveal that A(3)Pi(0+) and B(3)Pi(1) are long-lived states with the lifetimes being of the order of microseconds.

• 出版日期2003-10-10
• 单位南开大学