CASSCF/CI calculations of electronic states and potential energy surfaces of PtH/sub 2/

Journal Article · Tue Sep 01 04:00:00 EDT 1987 · J. Chem. Phys.; (United States)

OSTI ID:6465643

Balasubramanian, K

Complete active space MCSCF followed by MRSDCI (multireference singles and doubles configuration interaction) calculations are carried out on the electronic states of PtH/sub 2/. Spin--orbit interaction is introduced using a relativistic configuration interaction scheme on PtH/sup +/ whose d orbital Mulliken population is close to that of the d population of PtH/sub 2/ and thus enables calculation of spin--orbit splittings for the electronic states of PtH/sub 2/. The bending potential energy surfaces of the /sup 1/A/sub 1/ and /sup 3/A/sub 1/ states are obtained. The /sup 1/A/sub 1/ surface has a bent minimum and dissociates almost without a barrier into Pt(/sup 1/S/sub 0/) and H/sub 2/, while the /sup 3/A/sub 1/ state has a large (--55 kcal/mol) barrier to dissociation into Pt(/sup 3/D/sub 3/)+H/sub 2/. The ground state of PtH/sub 2/ is a bent /sup 1/A/sub 1/ state (theta = 85/sup 0/).

• Research Organization: Department of Chemistry, Arizona State University, Tempe, Arizona 85287
• OSTI ID: 6465643
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 87:5; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
CONFIGURATION INTERACTION
COUPLING
DISSOCIATION ENERGY
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
HYDRIDES
HYDROGEN
HYDROGEN COMPOUNDS
INTERMEDIATE COUPLING
L-S COUPLING
METALS
NONMETALS
PLATINUM
PLATINUM COMPOUNDS
PLATINUM HYDRIDES
PLATINUM METALS
REACTIVITY
TRANSITION ELEMENT COMPOUNDS
TRANSITION ELEMENTS