Published August 15, 1991
| Version v1
Journal article
Electronic states of Ru2
Creators
- 1. Department of Chemistry, Arizona State University, Tempe, Arizona 85287-1604 (USA)
Description
Complete active space multiconfiguration--self-consistent-field (CAS--MCSCF) calculations are carried out on 18 electronic states of ruthenium dimer (Ru2). In addition, multireference singles+doubles configuration interaction calculations which included up to 600 000 configurations are made on the lowest state of Ru2. We find that the 7Δu state is the lowest with re=2.36 A, ωe=273 cm-1, and De=2.0 eV at the highest level of theory. We find 18 electronic states within ∼2000 cm-1 of the ground state
Additional details
Publishing Information
- Journal Title
- Journal of Chemical Physics
- Journal Volume
- 95
- Journal Issue
- 4
- Series
- J. Chem. Phys.
- Journal Page Range
- 2568-2571
- ISSN
- 0021-9606
- CODEN
- JCPSA
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 22078197
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- CONFIGURATION INTERACTION; DIMERS; ELECTRON CORRELATION; ENERGY LEVELS; RUTHENIUM; SELF-CONSISTENT FIELD
- Descriptors DEC
- CORRELATIONS; ELEMENTS; METALS; PLATINUM METALS; TRANSITION ELEMENTS