Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 8, Issue 9, Pages 1937-1942Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.7b00535
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Funding
- Brazilian government's FAPESP [2014/21241-9, 2015/22247-3]
- EPSRC [EP/K005472]
- Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) [15/22247-3] Funding Source: FAPESP
- EPSRC [EP/K005472/1] Funding Source: UKRI
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The Interacting Quantum Atoms (IQA) method is used to analyze the correlated part of the Moller-Plesset (MP) perturbation theory two-particle density matrix. Such an analysis determines the effects of electron correlation within atoms and between atoms, which covers both bonds and nonbonded through-space atom atom interactions within a molecule or molecular complex. Electron correlation lowers the energy of the atoms at either end of a bond, but for the bond itself, it can be stabilizing or destabilizing. Bonds are described in a two-dimensional world of exchange and charge transfer, where covalency is not the opposite of ionicity.
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