Relativistic Electronic Structure of Ag₂ and Au₂ Molecules

Authors

Sohrab Rabii
Cary Y. Yang, Santa Clara UniversityFollow

Document Type

Article

Publication Date

3-30-1984

Publisher

Elsevier B. V.

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.

Recommended Citation

S. Rabii and C.Y. Yang, “Relativistic Electronic Structure of Ag2 and Au2 Molecules,” Chemical Physics Letters 105, 480-483 (1984).