Ontology highlight
ABSTRACT:
SUBMITTER: Levine DS
PROVIDER: S-EPMC5715786 | biostudies-literature | 2017 Nov
REPOSITORIES: biostudies-literature
Levine Daniel S DS Head-Gordon Martin M
Proceedings of the National Academy of Sciences of the United States of America 20171120 48
An energy decomposition analysis (EDA) for single chemical bonds is presented within the framework of Kohn-Sham density functional theory based on spin projection equations that are exact within wave function theory. Chemical bond energies can then be understood in terms of stabilization caused by spin-coupling augmented by dispersion, polarization, and charge transfer in competition with destabilizing Pauli repulsions. The EDA reveals distinguishing features of chemical bonds ranging across non ...[more]