2021/01/06 by B. K. Sahoo
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic and Molecular Physics #Atomic orbital #Atomic physics #Chemistry #Cold Atom Physics and Bose-Einstein Condensates #Coupled cluster #Dipole #Electron #Electronic correlation #Fock space #Ground state #Ion #Ionization #Ionization energy #Molecule #Perturbation theory (quantum mechanics) #Physics #Polarizability #Quantum mechanics #Random phase approximation #Relativistic quantum chemistry #Wave function #physics.atom-ph #physics.chem-ph #physics.comp-ph
paper · pdf · doi:10.1088/1361-6455/abd91b
12 pages, 6 tables. Accepted for J. Phys. B
arxiv created 2021/01/06 · openalex publication_date 2021/01/06 · arxiv updated 2021/01/08 · openalex created_date 2021/01/18 · openalex updated_date 2026/08/05
Abstract We investigate the ground state properties of singly charged chlorine (Cl − ) and gold (Au − ) negative ions by employing four-component relativistic many-body methods. In our approach, we attach an electron to the respective outer orbitals of chlorine (Cl) and gold (Au) atoms to determine the Dirac–Fock (DF) wave functions of the ground state configurations of Cl − and Au − , respectively. As a result, all the single-particle orbitals see the correlation effects due to the appended electron of the negative ion. After obtaining the DF wave functions, lower-order many-body perturbation methods, random-phase approximation, and coupled-cluster (CC) theory in the single and double approximation are applied to obtain the ground state wave functions of both Cl − and Au − ions. Then, we adopt two different approaches to the CC theory—a perturbative approach due to the dipole operator to determine electric dipole polarizability and an electron detachment approach in the Fock-space framework to estimate ionization potential. Our calculations are compared with the available experimental and other theoretical results.