The accurate dissociation energy and equilibrium geometry of the b3? state of 7LiH molecule is calculated using a symmetry-adapted-cluster configuration-interaction method in full active space. And the calculated results are 0.2580 eV and 0.1958 nm for the dissociation energy and equilibrium geometry, respectively. The whole potential energy curve for the b3? state is also calculated over the internuclear separation range from about 0.10 to 0.54 nm. The results are fitted by the Murrell-Sorbie function. It is found that the Murrell-Sorbie function form, which is mainly used to fit the ground-state potential energy function, is well suitable for the excited triplet b3? state. The vertical excitation energy from the ground state to the b3? state is calculated to be 4.233 eV. Based on the analytic potential energy function, the harmonic frequency of 610.88 cm^(-1) about this state is firstly estimated. Compared with other theoretical results, this work is the most complete effort to deal with the analytic potential energy function and the harmonic frequency of this state.
© 2005 Chinese Optics Letters
Deheng Shi, Yufang Liu, Jinfeng Sun, Zunlue Zhu, and Xiangdong Yang, "Ab initio calculations on accurate dissociation energy, equilibrium geometry, and analytic potential energy function for the b3? state of 7LiH molecule," Chin. Opt. Lett. 3, 683-685 (2005)