Spectroscopic properties of 41 electronic states of Pd/sub 2/
Journal Article
·
· J. Chem. Phys.; (United States)
OSTI ID:6798629
Complete active space MCSCF (CASSCF) followed by multireference singles+doubles CI (MRSDCI) and relativistic configuration interaction (RCI) calculations are carried out on electronic states of Pd/sub 2/. Forty-one electronic states are found below the 8000--9000 cm/sup -1/ region and their spectroscopic properties are calculated. The dissociation energy of the lowest state with respect to the /sup 3/D atoms is calculated to be 2.1 eV. Relativistic and spin--orbit effects are found to be significant for the electronic states of Pd/sub 2/.
- Research Organization:
- Department of Chemistry, Arizona State University, Tempe, Arizona 85287-1604
- OSTI ID:
- 6798629
- Journal Information:
- J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 89:10; ISSN JCPSA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
CONFIGURATION INTERACTION
CORRECTIONS
COUPLING
DIMERS
DISSOCIATION ENERGY
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
FUNCTIONS
INTERMEDIATE COUPLING
L-S COUPLING
METALS
PALLADIUM
PLATINUM METALS
RADIATIVE CORRECTIONS
SPECTRAL FUNCTIONS
TRANSITION ELEMENTS
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
CONFIGURATION INTERACTION
CORRECTIONS
COUPLING
DIMERS
DISSOCIATION ENERGY
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
FUNCTIONS
INTERMEDIATE COUPLING
L-S COUPLING
METALS
PALLADIUM
PLATINUM METALS
RADIATIVE CORRECTIONS
SPECTRAL FUNCTIONS
TRANSITION ELEMENTS