Electronic states and potential energy surfaces of RhH/sub 2/

Journal Article · Thu Nov 03 04:00:00 EST 1988 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100333a018· OSTI ID:6299186

Balasubramanian, K; Liao, D

Complete active space MCSCF (CASSCF) followed by multireference singles + doubles CI (MRSDCI) and relativistic CI calculations are carried out on 10 electronic states of RhH/sub 2/. In addition, the bending potential energy surfaces of 6 electronic states and the electronic properties of 12 excited linear states of RhH/sub 2/ are obtained with the CASSCF method. These calculations reveal that the Rh(/sup 2/F) atom inserts spontaneously into H/sub 2/ to form /sup 2/A/sub 1/, /sup 2/A/sub 2/, and /sup 2/B/sub 1/ bent states while the Rh(/sup 4/F) ground state has to surmount a large barrier for the insertion into H/sub 2/. The ground state of RhH/sub 2/ is found to be a /sup 2/A/sub 1/ electronic state with a bent equilibrium geometry of r/sub e/(Rh-H) = 1.51 /angstrom/ and theta/sub c/(H-Rh-H) = 84/degrees/. The /sup 2/A/sub 2/ and /sup 2/B/sub 1/ bent electronic states are the low-lying excited states, while the quartet states have linear minima with separations larger than 1.6 eV. Among the linear states the /sup 4//Phi//sub g/ state is the lowest.

• Research Organization: Arizona State Univ., Tempe (USA)
• DOE Contract Number: FG02-86ER13558
• OSTI ID: 6299186
• Journal Information: J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 92:22; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CONFIGURATION INTERACTION
DATA
ELECTRONIC STRUCTURE
ENERGY LEVELS
EXCITED STATES
GROUND STATES
HYDRIDES
HYDROGEN COMPOUNDS
INFORMATION
NUMERICAL DATA
POTENTIALS
REFRACTORY METAL COMPOUNDS
RHODIUM COMPOUNDS
RHODIUM HYDRIDES
SELF-CONSISTENT FIELD
THEORETICAL DATA
TRANSITION ELEMENT COMPOUNDS