Abstract
The lowest 42 electronic states of diatomic gas phase gold silicide are calculated by complete active space self-consistent field and second-order multiconfigurational perturbation theory. The scalar relativistic effect is considered by the third-order Douglas-Kroll method and the spin–orbit coupling is treated perturbatively after the spin-free calculations. The ground state of AuSi is confirmed to be the Π21/2 state, and the spin–orbit splitting of Π21/2 to Π23/2 is estimated as 1527 cm−1. From the careful analysis of the potential energy curves and the spectroscopic constants, the experimentally observed A and D excited states are assigned to Ω=1/2(II) or Ω=1/2(III) and Ω=1/2(V) or Ω=1/2(VI), respectively.
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