Theoretical study of the electronic states of Rh{sub 5}

Journal Article · Sat Mar 01 04:00:00 EST 1997 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.473122· OSTI ID:497655

Majumdar, D; Balasubramanian, K ^[1]

---

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

Geometries and energy separations of 32 low-lying electronic states of Rh{sub 5} with different structures have been investigated. Complete active space multi-configuration self-consistent field method followed by large scale multireference singles + doubles configuration interaction computations that included up to 2.09 million configurations were used. Three nearly degenerate electronic states, namely, {sup 2}B{sub 2}(C{sub 2v}) with a distorted trigonal bipyramid, {sup 4}A{sub 2}(C{sub 2v}) with a distorted trigonal bipyramid, and {sup 4}A{sub 2}(C{sub 2v}) with a distorted tetragonal geometry were found as candidates for the ground state of Rh{sub 5}. The calculated ionization potential from the ground state structure was found to be within the observed experimental range. The atomization and dissociation energies have also been computed and the results are compared with the smaller clusters. {copyright} {ital 1997 American Institute of Physics.}

• DOE Contract Number: FG02-86ER13558
• OSTI ID: 497655
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 10 Vol. 106; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
ATOMIC CLUSTERS
ATOMIZATION
CONFIGURATION INTERACTION
DISSOCIATION
ELECTRONIC STRUCTURE
GEOMETRY
GROUND STATES
IONIZATION POTENTIAL
RHODIUM
RHODIUM COMPOUNDS
SELF-CONSISTENT FIELD