Abstract
A new multi-reference cluster expansion theory called MR-SAC theory is given. It is exact, unique, and does not include non-commutative operator algebra without imposing a completeness of the multi-reference space. From test applications, it was confirmed that the theory is a good approximation of the exact theory not only for ground states but also for quasi-degenerate states and excited states.
The interaction of hydrogen molecule with palladium is studied in the Pd-H2 and Pd2-H2 systems as a model of chemisorption of hydrogen molecule on a metal surface. The SAC and SAC-CI theories are used to investigate the states involved. For the Pd-H2 system a triangular adduct form is a stable geometry. From the study of the Pd2-H2 system, the equilibrium between molecular hydrogen and atomic hydrogens
is shown to occur very smoothly on the metal surface.
Keywords
- Hydrogen Molecule
- Potential Energy Curve
- Excited Configuration
- Dominant Configuration
- Quadruple Excitation
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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Nakatsuji, H., Hada, M. (1986). Multi-References Cluster Expansion Theory and an Interaction of Hydrogen Molecule with Palladium. In: Smith, V.H., Schaefer, H.F., Morokuma, K. (eds) Applied Quantum Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-4746-7_8
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DOI: https://doi.org/10.1007/978-94-009-4746-7_8
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