Potential energy surfaces for Pd sub 2 +H and Ni sub 2 +H interactions

Journal Article · Sat Feb 15 04:00:00 EST 1992 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.461985· OSTI ID:7205878

Balasubramanian, K; Feng, P Y ^[1]

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1. Department of Chemistry, Arizona State University, Tempe, Arizona 85287-1604 (United States)

Complete active space multiconfiguration self-consistent field (CAS-MCSCF) followed by multireference singles+doubles configuration interaction (MRSDCI) calculations are carried out for Pd{sub 2}+H and Ni{sub 2}+H interactions. Spin--orbit effects are also included through the relativistic configuration interaction (RCI) method for Pd{sub 2}H. We find that both Ni{sub 2}H and Pd{sub 2}H form {sub M M}{sup H} (M=Pd,Ni) bridge equilibrium structures. Three nearly-degenerate electronic states are found for both Pd{sub 2}H and Ni{sub 2}H. The nature of the metal hydrogen bridge bonds is discussed. For Pd{sub 2}H the spin--orbit contamination of nearly-degenerate low-lying states was found to be significant.

• DOE Contract Number: FG02-86ER13558
• OSTI ID: 7205878
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 96:4; ISSN JCPSA; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

664100* -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
COLLISIONS
CONFIGURATION INTERACTION
COUPLING
ELEMENTS
ENERGY
ENERGY LEVELS
ENERGY RANGE
HYDROGEN
INTERMEDIATE COUPLING
L-S COUPLING
METALS
MOLECULE COLLISIONS
NITROGEN
NONMETALS
PALLADIUM
PLATINUM METALS
POTENTIAL ENERGY
RELATIVISTIC RANGE
TRANSITION ELEMENTS