Relativistic electronic structures of the Ag<sub>2</sub> and Au<sub>2</sub> molecules期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Relativistic electronic structures of the Ag₂ and Au₂ molecules

Authors:	Sohrab Rabii Cary Y Yang

Affiliation:	Moore School of Electrical Engineering and Laboratory for Research on the Structure of Matter, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA;Surface Analytic Research Inc., 465A Fairchild Drive, Suite 128, Mountain View, California 94043, USA;Department of Electrical Engineering and Computer Science, University of Santa Clara, Santa Clara, California 95053, USA

Abstract:	The relativistic electronic structures of the Ag₂ and Au₂ molecules have been calculated using the recently developed self-consistent-field Xα Dirac-scattered-wave programs. Calculations have been carried out for transition energies and ionization potentials for selected molecular orbitals. The results indicate a large degree of s-d hybridization in the ground state of the Au₂ molecule. The calculations are in good agreement with other theoretical work and with existing experimental results.

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