title: Fully relativistic coupled cluster treatment for parity-violating energy differences in molecules.
abstract: 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.
authors.affiliation: Department of Chemistry, University of Auckland, Private Bag 92019, Auckland, New Zealand.
authors.forename: J
authors.initials: J
authors.lastname: Thyssen
authors.forename: J K
authors.initials: JK
authors.lastname: Laerdahl
authors.forename: P
authors.initials: P
authors.lastname: Schwerdtfeger