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@article{1705677,
author = {Andrada, Diego M. and Foroutannejad, Cina},
article_location = {Cambridge},
article_number = {39},
doi = {http://dx.doi.org/10.1039/d0cp04016a},
keywords = {energy decomposition analysis},
language = {eng},
issn = {1463-9076},
journal = {Physical Chemistry Chemical Physics},
title = {Energy components in energy decomposition analysis (EDA) are path functions; why does it matter?},
url = {https://doi.org/10.1039/D0CP04016A},
volume = {22},
year = {2020}
}
TY - JOUR
ID - 1705677
AU - Andrada, Diego M. - Foroutannejad, Cina
PY - 2020
TI - Energy components in energy decomposition analysis (EDA) are path functions; why does it matter?
JF - Physical Chemistry Chemical Physics
VL - 22
IS - 39
SP - 22459-22464
EP - 22459-22464
PB - Royal Society of Chemistry
SN - 14639076
KW - energy decomposition analysis
UR - https://doi.org/10.1039/D0CP04016A
L2 - https://doi.org/10.1039/D0CP04016A
N2 - Here, we discuss that unlike bond dissociation energy (BDE) that is a state function quantity, the energy components of the energy decomposition analysis (EDA), i.e. electrostatic interaction, Pauli repulsion, and orbital interaction, are path (process) function quantities. Being a path function means that EDA energy components are not uniquely defined, i.e. the relative magnitudes of the orbital interaction, Pauli repulsion, and electrostatic components may vary depending on the selected pathway for EDA. Therefore, at best, EDA can define whether closely related chemical bonds are more or less ionic/covalent compared with each other. However, a precise assessment of the nature of a certain type of chemical bond using EDA is a questionable task. Besides, we briefly discuss that the widely used EDA pathway, which is merely an arbitrary choice among infinite possible paths, comes to conclusions not consistent with our widely accepted knowledge of bond formation even for the simplest molecules.
ER -
ANDRADA, Diego M. a Cina FOROUTANNEJAD. Energy components in energy decomposition analysis (EDA) are path functions; why does it matter? \textit{Physical Chemistry Chemical Physics}. Cambridge: Royal Society of Chemistry, 2020, roč.~22, č.~39, s.~22459-22464. ISSN~1463-9076. Dostupné z: https://dx.doi.org/10.1039/d0cp04016a.
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