Quantum theory of molecular electronic structure (Parr, Robert)

Quantum critical benchmark for electronic structure theory

Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. Variational methods can yield highly accurate energies, but may be less accurate for other operators of interest. A pseudospectral method yields very accurate expectations values for the two-electron ion with nuclear charge at and close to the critical value which yields zero ionization en...

Advanced Electronic Structure Theory in Quantum Chemistry Department of Theoretical and Computational Molecular Science

Quantum chemistry is a subdiscipline of physical chemistry, and practicing its theory by computer is a powerful approach to chemical theory problems that are rather realistic in terms of size and behaviors. We focus on development of the electronic structure theory that is capable of supplying analytic interpretation of chemical phenomena and is being advanced so that it provides accurate infor...

Quantum-electrodynamical density-functional theory: Bridging quantum optics and electronic-structure theory

Michael Ruggenthaler,1,* Johannes Flick,2 Camilla Pellegrini,3 Heiko Appel,2 Ilya V. Tokatly,3,4 and Angel Rubio2,3,† 1Institut für Theoretische Physik, Universität Innsbruck, Technikerstraße 25, A-6020 Innsbruck, Austria 2Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin-Dahlem, Germany 3Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Departam...

1 Molecular Electronic Structure

III. Homonuclear Diatomics: Second-Row Elements 14 A. The diatomic boron molecule 16 1. Σg state 16 2. Σg state 19 B. The diatomic oxygen and carbon molecules in their lowest states 20 1. O2 20 2. Reflection symmetry 21 3. Electron repulsion 23 4. MCSCF calculations for O2 24 5. The C2 molecule 25 C. Spectroscopic notation for diatomic molecules 28 D. States of other homonuclear diatomic molecu...

Quantum Theory of Molecular Magnetism