Ab Initio Calculations on $Ag_{2}$, $Au_{2}$ and AGAU Including Polarization Functions and Extended Electron Correlation
| dc.creator | Ross, R. B. | en_US |
| dc.creator | Ermler, W. C. | en_US |
| dc.date.accessioned | 2006-06-15T18:12:28Z | |
| dc.date.available | 2006-06-15T18:12:28Z | |
| dc.date.issued | 1988 | en_US |
| dc.description | Author Institution: Department of Chemistry and Chemical Engineering, Steves Institute of Technoogy | en_US |
| dc.description.abstract | Multi-configuration self-consistent field and configuration interaction calculations have been performed on Ag,, Au,, and AgAu. Relativistic effective core potentials (REP) and optimized valance basis sets of Slater- type functions, including f-type polarization functions, have been employed Multi-reference single and double excitation electron correlation studies are reported. The effects of including f-type functions in the basis set and the necessary levels of electron correlation are discussed. Calculated spectroscopic constants are compared to experiment and to previous ab intio all-electron and REP studies. | en_US |
| dc.format.extent | 93499 bytes | |
| dc.format.mimetype | image/jpeg | |
| dc.identifier | 1988-RG-4 | en_US |
| dc.identifier.uri | http://hdl.handle.net/1811/17619 | |
| dc.language.iso | English | en_US |
| dc.publisher | Ohio State University | en_US |
| dc.title | Ab Initio Calculations on $Ag_{2}$, $Au_{2}$ and AGAU Including Polarization Functions and Extended Electron Correlation | en_US |
| dc.type | article | en_US |
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