Energy components in energy decomposition analysis (EDA) are
path functions; why does it matter?

J 2020

Energy components in energy decomposition analysis (EDA) are path functions; why does it matter?

ANDRADA, Diego M. a Cina FOROUTANNEJAD

Základní údaje

Originální název

Energy components in energy decomposition analysis (EDA) are path functions; why does it matter?

Autoři

ANDRADA, Diego M. a Cina FOROUTANNEJAD (364 Írán, garant, domácí)

Vydání

Physical Chemistry Chemical Physics, Cambridge, Royal Society of Chemistry, 2020, 1463-9076

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Velká Británie a Severní Irsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 3.676

Kód RIV

RIV/00216224:14310/20:00117262

Organizační jednotka

Přírodovědecká fakulta

DOI

http://dx.doi.org/10.1039/d0cp04016a

UT WoS

000581179800028

Klíčová slova anglicky

energy decomposition analysis

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 13. 2. 2023 12:48, Mgr. Marie Šípková, DiS.

Anotace

V originále

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.

Návaznosti

LM2015085, projekt VaV

Název: CERIT Scientific Cloud (Akronym: CERIT-SC)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CERIT Scientific Cloud

90042, velká výzkumná infrastruktura

Název: CESNET II

Citovat

ANDRADA, Diego M. a Cina FOROUTANNEJAD. Energy components in energy decomposition analysis (EDA) are path functions; why does it matter? 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.

@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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