Affiliation:
1. Faculty of Science, Beirut Arab University, P.O. Box 11-5020 Riad El Solh, Beirut 1107 2809, Lebanon.
2. Department of Physics, Khalifa University, P.O. Box 57, Abu Dhabi, United Arab Emirates.
Abstract
For the alkali iodide molecules LiI, NaI, KI, and RbI, ab initio CASSCF/(MRCI+Q) calculations have been employed to investigate the adiabatic potential energy curves and the static dipole moment curves of the low-lying singlet and triplet electronic states in the representation 2S+1Λ(+/−). The spectroscopic constants Te, Re, ωe, Be, αe, the dipole moment μe, and the dissociation energies De have been computed for the bound states. Additionally, the percentage ionic character fionic around the equilibrium position of the ground state and the (2)1Σ+ state has been estimated. Using the canonical function approach, these calculations have been followed by a rovibrational calculation from which the rovibrational constants Ev, Bv, Dv, and the abscissas of the turning points Rmin and Rmax for the investigated bound states are calculated.
Publisher
Canadian Science Publishing
Subject
General Physics and Astronomy
Cited by
4 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献