Pt{sub 3}Au and PtAu clusters: Electronic states and potential energy surfaces

Journal Article · Tue Mar 15 04:00:00 EST 1994 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.466322· OSTI ID:142586

Dai, D; Balasubramanian, K ^[1]

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

We carried out complete active space multiconfiguration self-consistent-field calculations followed by multireference singles+doubles configuration interaction with the Davidson correction which included up to 3.55 million configurations employing relativistic effective core potentials on Pt{sub 3}+Au and PtAu clusters. Four low-lying electronic states were identified for Pt{sub 3}+Au. The {sup 2}{ital A}{sub 2} electronic state ({ital C}{sub 3{ital v}}) was found to be the ground state of Pt{sub 3}Au. Spin--orbit effects were found to be significant. We also computed six low-lying electronic states of PtAu and four low-lying electronic states of PtAu{sup +}. The 5/2 ({sup 2}{Delta}) and 0{sup +}({sup 1}{Sigma}{sup +}) states were found to be the ground states of PtAu and PtAu{sup +}, respectively.

• DOE Contract Number: FG02-86ER13558
• OSTI ID: 142586
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 6 Vol. 100; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
ATOMIC CLUSTERS
CONFIGURATION INTERACTION
ELECTRONIC STRUCTURE
EXCITED STATES
GOLD COMPOUNDS
GROUND STATES
L-S COUPLING
MOLECULAR CLUSTERS
PLATINUM COMPOUNDS
POTENTIAL ENERGY