Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 9585-9590 |
| Number of pages | 6 |
| Journal | Journal of Chemical Physics |
| Volume | 116 |
| Issue number | 22 |
| DOIs | |
| Publication status | Published - Jun 8 2002 |
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry