Abstract:
Due to its flexibility and possible systematic improvement, the Fock-space (FS) multireference coupled-cluster (MRCC) method remains a very important tool for the computation of energy differences of spectroscopic interest. In the present work, the FS MRCC method for the electron detachment process has been applied to determine the magnetic hyperfine constant AJ and nuclear quadrupole moments Q (related to electric hyperfine constant BJ) for the lowest multiplets of 33S−, 35Cl, and 37Cl with Dirac-Fock orbitals. In addition, we also report 2P3/2([Ne]3s23p5) → 2P1/2([Ne]3s23p5) magnetic dipole transition matrix element and electron affinity of 35Cl (i.e., ionization energy of Cl−). Calculated properties are in very good agreement with the available new standard or reference values.
