Orbital Models in Electronic Structure Theory:

Division/Committee: [PHYS] Division of Physical Chemistry

Electronic structure theory contributes to the advancement of chemical science in two distinct ways. The first is the development and use of conceptual models as a foundation for chemical reasoning; the second is the development and use of computational methodologies to accurately predict the properties and reactions of molecules. Although tremendous progress has been made in the past three decades in the development of computational methodologies to accurately solve the electronic Schrödinger equation, the dominant orbital theory is still based on simple molecular orbital (MO) concepts despite the fact that many molecules and molecular processes cannot be adequately described by single configuration molecular orbital theory. The symposium on Orbital Models in Electronic Structure Theory in the Physical Chemistry Division at the Fall 2021 American Chemical Society Meeting will focus on the role of orbital concepts in electronic structure theory and the development and use of advanced orbital theories to understand the underlying causes of molecular phenomena.