Relativistic calculations of AuSi+ and AuSi-

摘要

Theoretical calculations of the electronic structure of the ground state and a series of excited states of the AuSi+ and AuSi- molecules are presented. The calculations were carried out with the spin-free relativistic infinite-order two-component (IOTC) method and high-level complete active space self-consistent field/complete active space perturbation theory correlated methods. The spin-orbit (SO) coupling was introduced via the restricted active space state interaction method with the use of the atomic mean-field SO integrals. The work presents the spectroscopic parameters of calculated states and full potential energy curves of the ionic AuSi+ and AuSi- structures for the first time. Electrostatic potential maps projected on the electron density surface illustrate the significant relativistic effects on going from nonrelativistic to scalar relativistic treatments.