Electronic states and potential energy surfaces of RhH

• Published in: The Journal of chemical physics 1988, Vol.88 (1), p.317-321
• Main Authors: BALASUBRAMANIAN, K, DAI-WEI LIAO
• Format: Article
• Language: English
• Subjects: Atomic and molecular physics; Electron correlation calculations for atoms and molecules; Electronic structure of atoms, molecules and their ions: theory; Exact sciences and technology; Physics
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/1.454602

Complete active space MCSCF (CASSCF) followed by first-order configuration interaction (FOCI) calculations are carried out on nine λ–s states of RhH. In addition, relativistic configuration interaction (RCI) calculations which include spin–orbit interaction are carried out on 19 ω–ω states of RhH. The potential energy surfaces and spectroscopic properties (Re,Te,ωe,De,μ) are computed for the electronic states of RhH.The calculated CASSCF/FOCI dipole moments of both the ground and excited states reveal considerable ionic character (Rh+H−) with the exception of the 1Δ state which is somewhat less ionic. The spin–orbit effects are found to be quite significant for the electronic states of RhH. The spin–orbit contaminations of the low-Ω states [1,1(II),1(III),1(IV),0+] are found to be appreciable. The spin–orbit splittings of low-lying electronic states were found to be 1200–3200 cm−1.