DOI: 10.1063/1.3159673. Energy decomposition analysis of covalent bonds and intermolecular interactions

Energy decomposition analysis of covalent bonds and intermolecular interactions

10.1063/1.3159673

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

An energy decomposition analysis method is implemented for the analysis of both covalent bonds and intermolecular interactions on the basis of single-determinant Hartree–Fock (HF) (restricted closed shell HF, restricted open shell HF, and unrestricted open shell HF) wavefunctions and their density functional theory analogs. For HF methods, the total interaction energy from a supermolecule calculation is decomposed into electrostatic, exchange, repulsion, and polarization terms. Dispersion energy is obtained from second-order Møller–Plesset perturbation theory and coupled-cluster methods such as CCSD and CCSD(T). Similar to the HF methods, Kohn–Sham density functional interaction energy is decomposed into electrostatic, exchange, repulsion, polarization, and dispersion terms. Tests on various systems show that this algorithm is simple and robust. Insights are provided by the energy decomposition analysis into H2, methane C–H, and ethane C–C covalent bond formation, CH3CH3 internal rotation barrier, water, ammonia, ammonium, and hydrogen fluoride hydrogen bonding, van der Waals interaction, DNA base pair formation, BH3NH3 and BH3CO coordinate bond formation, Cu-ligand interactions, as well as LiF, LiCl, NaF, and NaCl ionic interactions.

Bibliography

Su, P., & Li, H. (2009). Energy decomposition analysis of covalent bonds and intermolecular interactions. The Journal of Chemical Physics, 131(1).

Authors 2

Peifeng Su (first)
Hui Li (additional)

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Dates

Type	When
Created	16 years, 1 month ago (July 2, 2009, 6:18 p.m.)
Deposited	2 years, 2 months ago (June 26, 2023, 12:22 a.m.)
Indexed	52 minutes ago (Aug. 29, 2025, 5:24 a.m.)
Issued	16 years, 1 month ago (July 2, 2009)
Published	16 years, 1 month ago (July 2, 2009)
Published Online	16 years, 1 month ago (July 2, 2009)
Published Print	16 years, 1 month ago (July 7, 2009)

Funders 0

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BibTeX

@article{Su_2009, title={Energy decomposition analysis of covalent bonds and intermolecular interactions}, volume={131}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.3159673}, DOI={10.1063/1.3159673}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Su, Peifeng and Li, Hui}, year={2009}, month=jul }

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