Fully relativistic coupled cluster treatment for parity-violating energy differences in molecules.
Fully relativistic four-component many-body perturbation and coupled cluster electronic structure calculations including electroweak neutral current corrections are presented for a study of parity-violating effects in chiral molecules. For the chiral molecules H2O2 and H2S2, it is demonstrated that electron correlation contributions to the parity-violating energy shifts are small but critically dependent on the molecular geometry.
Thyssen
J
J
Department of Chemistry, University of Auckland, Private Bag 92019, Auckland, New Zealand.
Laerdahl
J K
JK
Schwerdtfeger
P
P