Electronic states and potential energy surfaces of RhH

Journal Article · Fri Jan 01 04:00:00 EST 1988 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.454602· OSTI ID:5596216

Balasubramanian, K; Liao, D

Complete active space MCSCF (CASSCF) followed by first-order configuration interaction (FOCI) calculations are carried out on nine lambda--s states of RhH. In addition, relativistic configuration interaction (RCI) calculations which include spin--orbit interaction are carried out on 19 ..omega..--..omega.. states of RhH. The potential energy surfaces and spectroscopic properties (R/sub e/,T/sub e/,..omega../sub e/,D/sub e/,..mu..) 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/sup +/H/sup -/) with the exception of the /sup 1/..delta.. 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-..cap omega.. states (1,1(II),1(III),1(IV),0/sup +/) are found to be appreciable. The spin--orbit splittings of low-lying electronic states were found to be 1200--3200 cm/sup -1/.

• Research Organization: Department of Chemistry, Arizona State University, Tempe, Arizona 85287-1604
• OSTI ID: 5596216
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 88:1; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
CONFIGURATION INTERACTION
CORRECTIONS
COUPLING
ELECTRONIC STRUCTURE
ENERGY
FIELD THEORIES
GENERAL RELATIVITY THEORY
HYDRIDES
HYDROGEN COMPOUNDS
INTERMEDIATE COUPLING
L-S COUPLING
POTENTIAL ENERGY
RADIATIVE CORRECTIONS
REFRACTORY METAL COMPOUNDS
RELATIVITY THEORY
RHODIUM COMPOUNDS
RHODIUM HYDRIDES
TRANSITION ELEMENT COMPOUNDS