From atomic and molecular orbitals to chemical orbitals

Atomic Orbitals from Compton Profiles *

für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...

Spectroscopy, molecular orbitals, and chemical bonding.

I am most deeply appreciative of the 1966 Nobel prize for chemistry awarded for "fundamental work concerning chemical bonds and the electronic structure of molecules by the molecular-orbital method". In the title of my lecture I have added the work spectroscopy, since it was a study of molecular spec-troscopy which pointed the way toward molecular orbitals. I think it is appropriate also to rem...

Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals.

We introduce the atomic valence active space (AVAS), a simple and well-defined automated technique for constructing active orbital spaces for use in multiconfiguration and multireference (MR) electronic structure calculations. Concretely, the technique constructs active molecular orbitals capable of describing all relevant electronic configurations emerging from a targeted set of atomic valence...

Molecular Orbitals and Microsymmetry

G R O U P theory tells us the conditions under which an energy level is invariant under changes of the co-ordinate system (rotations, etc.) which do not change the physical properties of the electron system considered. Thus, the (2L + l)-fold degeneracy of multiplet terms and (21 + l)-fold degeneracy of orbitals is closely connected with the assumption of spherical symmetry, surrounding a gaseo...

Unit - I Lesson 1 Theory of Atomic and Molecular Orbitals