Ab Initio Calculations on $Ag_{2}$, $Au_{2}$ 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,, 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.
Description
Author Institution: Department of Chemistry and Chemical Engineering, Steves Institute of Technoogy