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Quantifying Electron Correlation of the Chemical Bond
James L McDonagh1,2, Arnaldo F Silva1,2, Mark A Vincent1,2
1Manchester Institute of Biotechnology (MIB) , 131 Princess Street, Manchester M1 7DN, Great Britain.
The Journal of Physical Chemistry Letters
|April 13, 2017
Summary
The Interacting Quantum Atoms method reveals how electron correlation affects atomic energies and chemical bonds. This analysis shows electron correlation can stabilize or destabilize bonds, impacting molecular interactions.
Area of Science:
- Quantum Chemistry
- Computational Chemistry
- Theoretical Chemistry
Background:
- Electron correlation significantly influences molecular properties and energies.
- Understanding atom-atom interactions is crucial for molecular behavior.
- Møller-Plesset perturbation theory provides a framework for electron correlation analysis.
Purpose of the Study:
- To analyze the correlated part of the Møller-Plesset perturbation theory two-particle density matrix using the Interacting Quantum Atoms method.
- To elucidate the effects of electron correlation on atoms within and between bonds.
- To investigate the nature of stabilizing and destabilizing effects on chemical bonds due to electron correlation.
Main Methods:
- Application of the Interacting Quantum Atoms (IQA) method.
- Analysis of the two-particle density matrix from Møller-Plesset (MP) perturbation theory.
- Characterization of intra-atomic and inter-atomic electron correlation effects.
Main Results:
- Electron correlation was found to lower the energy of atoms involved in bonding.
- The effect of electron correlation on the bond itself can be either stabilizing or destabilizing.
- Interactions between atoms, including bonded and non-bonded (through-space) interactions, were analyzed.
Conclusions:
- The Interacting Quantum Atoms method provides detailed insights into electron correlation effects.
- Chemical bonds exhibit complex behavior influenced by electron correlation, challenging simple covalent-ionic descriptions.
- Electron correlation plays a critical role in determining the stability and nature of chemical bonds.
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