Spatial and Chemical Assignment of Symmetry-adapted Perturbation Theory: The A-SAPT and F-SAPT Partitions
Robert Parrish, Georgia Institute of Technology
Qualitative and quantitative understanding of noncovalent interactions is a critical challenge in modern quantum chemistry. One of the best tools in our arsenal is symmetry-adapted perturbation theory (SAPT), which provides an arbitrarily accurate decomposition of the interaction energy into the physically motivated components of electrostatics, exchange repulsion, induction, and dispersion. Unfortunately, SAPT does not provide any indication of which pieces of two interacting molecules are responsible for the energy components. To remedy this deficiency, we have developed extensions of SAPT that partition the interaction energy components into contributions from atoms (the A-SAPT partition) and functional groups (the F-SAPT partition). These partitions provide compelling insights into the genesis of the interaction energy components in a wide variety of complicated noncovalent contacts.
Abstract Author(s): Robert M. Parrish, C. David Sherrill