Electronic Structure for Multielectronic Molecules near a Metal Surface
| Autor: | Junhan Chen, Zuxin Jin, Joseph E. Subotnik, Wenjie Dou |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Chemical Physics (physics.chem-ph)
Surface (mathematics) Materials science FOS: Physical sciences 02 engineering and technology Electronic structure Configuration interaction 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials General Energy Physics - Chemical Physics Molecule Physics::Chemical Physics Physical and Theoretical Chemistry 0210 nano-technology Computer Science::Databases Hamiltonian (control theory) |
| Zdroj: | The Journal of Physical Chemistry C. 125:2884-2899 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.0c08750 |
| Popis: | We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared with the numerical renormalization group theory (NRG) -- even in the limit of weak metal-molecule coupling strength but strong intramolecular electron-electron repulsion. Moreover, we extract what appear to be meaningful excitation energies as well. Our findings should lay the groundwork for future {\em ab initio} studies of charge transfer processes and bond making/breaking processes on metal surfaces. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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