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Dispersion Interactions between Molecules in and out of Equilibrium Geometry: Visualization and Analysis
Piotr H Kowalski1, Agnieszka Krzemińska1, Katarzyna Pernal1
1Institute of Physics, Lodz University of Technology, ul. Wolczanska 217/221, 93-005 Lodz, Poland.
The Journal of Physical Chemistry. A
|February 15, 2022
Summary
New methods accurately analyze London dispersion interactions in complex systems. This research introduces a local indicator for dispersion, revealing insights into bond breaking and twisting dynamics with minimal computational cost.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Theoretical Chemistry
Background:
- London dispersion interactions are crucial but challenging to study in systems with dynamic correlation and multireference character.
- Existing computational methods are often scarce or computationally expensive for these complex systems.
- Generalized Valence Bond (GVB) wave functions offer a promising avenue for accurate calculations.
Purpose of the Study:
- To introduce a novel local indicator for dispersion interactions applicable to multireference systems.
- To analyze the nature and evolution of dispersion interactions during bond breaking and twisting.
- To provide a computationally efficient tool for studying noncovalent interactions.
Main Methods:
- Application of a new local dispersion interaction indicator inspired by Dispersion Interaction Density.
- Utilizing the EERPA-GVB (Extended Explicitly Correlated Restricted-Pair Annihilation with GVB) method for calculations.
- Complementary energy decomposition analysis using SAPT(GVB) (Symmetry-Adapted Perturbation Theory with GVB).
Main Results:
- The new indicator provides insights into dispersion interactions during bond breaking and twisting.
- Minimal additional computational cost is required when used with EERPA-GVB.
- Analysis of linear molecules shows an initial increase in dispersion interaction upon bond elongation, followed by a decrease due to repulsive exchange forces.
Conclusions:
- The developed local indicator is effective for studying dispersion interactions in multireference systems.
- The method offers a cost-effective way to understand the interplay of attractive and repulsive forces.
- This approach enhances the analysis of noncovalent interactions in dynamic chemical processes.
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