Ab Initio Calculations on Ag2. Au2, and AgAU Including Polarization Functions and extended Electron Correlation
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Date
1988
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Ohio State University
Abstract
Multi-configuration self-consistent field and configuration interaction calculations have been performed on $Ag_{2}, Au_{2}$, and AgAu. Relativistic effective core potentials (REP) and optimized valence basis sets of Slater-type functions, including f-type polarization functions, have been employed. multi-referenc. single and double excitation electron correlation studies are reported. The effects of including f-type functions is 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.
Description
Author Institution: Department of Chemistry and Chemical Engineering, Stevens Instiute of Technology