Calculation of hyperfine structure constants of small molecules using Z-vector method in the relativistic coupled-cluster framework
| Title | Calculation of hyperfine structure constants of small molecules using Z-vector method in the relativistic coupled-cluster framework |
| Publication Type | Journal Article |
| Year of Publication | 2016 |
| Authors | Sasmal, S, Talukdar, K, Nayak, MK, Vaval, N, Pal, S |
| Journal | Journal of Chemical Sciences |
| Volume | 128 |
| Issue | 10 |
| Pagination | 1671-1675 |
| Date Published | OCT |
| Abstract | The Z-vector method in the relativistic coupled-cluster framework is employed to calculate the parallel and perpendicular components of the magnetic hyperfine structure constant of a few small alkaline earth hydrides (BeH, MgH, and CaH) and fluorides (MgF and CaF). We have compared our Z-vector results with the values calculated by the extended coupled-cluster (ECC) method reported in Phys. Rev. A 91 022512 (2015). All these results are compared with the available experimental values. The Z-vector results are found to be in better agreement with the experimental values than those of the ECC values. |
| DOI | 10.1007/s12039-016-1174-1 |
| Type of Journal (Indian or Foreign) | Indian |
| Impact Factor (IF) | 1.085 |
Divison category:
Physical and Materials Chemistry