The reduced frozen-core approximation (RFCA) was used for calculation of four-component relativistic configuration-interaction (CI). The CI calculations for ThO and AuH were reported and the RFCA was found to effectively describe unoccupied and ocuupied orbitals. The calculated spectroscopic constants were in agreement with the experimental values.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry