Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals
Lawrence Berkeley National Laboratory · National Institutes of Health · +1 more institution
Abstract
An energy decomposition analysis (EDA) method is proposed to isolate physically relevant components of the total intermolecular interaction energies such as the contribution from interacting frozen monomer densities, the energy lowering due to polarization of the densities, and the further energy lowering due to charge-transfer effects. This method is conceptually similar to existing EDA methods such as Morokuma analysis but includes several important new features. The first is a fully self-consistent treatment of the energy lowering due to polarization, which is evaluated by a self-consistent field calculation in which the molecular orbital coefficients are constrained to be block-diagonal (absolutely…
Citation impact
- FWCI
- 8.39
- Percentile
- 100%
- References
- 88
Authors
5- RZRustam Z. KhaliullinCorresponding
Lawrence Berkeley National Laboratory, National Institutes of Health, University of California, Berkeley
- EAErika A. Cobar
National Institutes of Health, Lawrence Berkeley National Laboratory, University of California, Berkeley
- RCRohini C. Lochan
University of California, Berkeley, Lawrence Berkeley National Laboratory, National Institutes of Health
- ATAlexis T. Bell
National Institutes of Health, University of California, Berkeley, Lawrence Berkeley National Laboratory
- MHMartin Head‐Gordon
Lawrence Berkeley National Laboratory, National Institutes of Health, University of California, Berkeley
Topics & keywords
- Intermolecular force
- Chemical physics
- Atomic orbital
- Interaction energy
- Chemistry
- Molecule
- Molecular orbital
- Hydrogen bond
- Affordable and clean energy