Reduced basis set for the gold atom in cluster complexes

✍ Scribed by Harold Basch; Mark A. Ratner

• Publisher: John Wiley and Sons
• Year: 2004
• Tongue: English
• Weight: 218 KB
• Volume: 25
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.10413

✦ Synopsis

Abstract

To extend the metal cluster size used in interfacing between bulk metals and molecules in ab initio studies of molecular electronics and chemisorption, a reduced size atomic orbital basis set for the gold atom has been generated. Based on the SKBJ relativistic effective core potential set, the three component 5d Gaussian orbital basis set is completely contracted. Comparisons between the full and reduced basis set in Au atom clusters and cluster complexes for geometry, bond distances, dipole moments, atomic charges, spin, bond dissociation energies, lowest energy harmonic frequencies, electron affinities, ionization energies, and density of states distributions show the contracted set to be a viable replacement for the full basis set. This result is obtained using both the B3LYP and BPW91 exchange‐correlation potentials in density functional theory. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 899–906, 2004