A theoretical study of bridged vs atop interactions of Pt{sub 2} with CO
- Department of Chemistry and Biochemistry, Arizona State University, Tempe, Arizona 85287-1604 (United States)
Potential energy curves for the low-lying electronic states of the Pt{sub 2}CO complex are studied using the Moller--Plesset second-order perturbation theory (MP2) and the complete active space multiconfiguration self-consistent field method (CASSCF). Multireference singles and doubles configuration interaction (MRSDCI) computations that included up to two million configurations were also made. The results for Pt{sub 2}CO are compared with experimental results for chemisorption of CO on a Pt surface. The atop and bridged bondings of CO on the Pt-surface are modeled using potential energy curves for the ground state linear and bridged Pt{sub 2}CO structures. It is shown that the atop interaction proceeds without a barrier while the bridge interaction has to surmount a barrier, even though the bridge bonding leads to a more stable equilibrium complex. The calculated vibrational frequencies at the MP2 level for Pt{sub 2}CO and Pt{sub 3}CO are compared with the experimentally determined values for different chemisorptive sites. The differences between the atop and bridged chemical bonds are discussed using the Mulliken population analysis. The spin--orbit effect is studied utilizing a relativistic configuration interaction (RCI) approach. {copyright} {ital 1995} {ital American} {ital Institute} {ital of} {ital Physics}.
- DOE Contract Number:
- FG02-86ER13558
- OSTI ID:
- 71480
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 3 Vol. 103; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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