Energy components in energy decomposition analysis (EDA) are path functions; why does it matter?
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F20%3A00117262" target="_blank" >RIV/00216224:14310/20:00117262 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1039/D0CP04016A" target="_blank" >https://doi.org/10.1039/D0CP04016A</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d0cp04016a" target="_blank" >10.1039/d0cp04016a</a>
Alternative languages
Result language
angličtina
Original language name
Energy components in energy decomposition analysis (EDA) are path functions; why does it matter?
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/LM2015085" target="_blank" >LM2015085: CERIT Scientific Cloud</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
1463-9084
Volume of the periodical
22
Issue of the periodical within the volume
39
Country of publishing house
GB - UNITED KINGDOM
Number of pages
6
Pages from-to
22459-22464
UT code for WoS article
000581179800028
EID of the result in the Scopus database
2-s2.0-85093538498