Comparison of DAFH and FALDI‑like approaches.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F20%3A00536297" target="_blank" >RIV/67985858:_____/20:00536297 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1007/s00214-020-02686-w" target="_blank" >http://dx.doi.org/10.1007/s00214-020-02686-w</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00214-020-02686-w" target="_blank" >10.1007/s00214-020-02686-w</a>
Alternative languages
Result language
angličtina
Original language name
Comparison of DAFH and FALDI‑like approaches.
Original language description
Two complementary methodologies for extracting useful insights into electronic structure and bonding from contemporary wavefunctions are compared. The first of these, known as the analysis of domain-averaged Fermi holes (DAFH), mostly provides visually appealing descriptions of the role and the extent of electron sharing in chemical bonding. The second one, known as the fragment, atom, localized, delocalized and interatomic (FALDI) charge density decomposition scheme, uses the partitioning of certain localization and delocalization indices to focus on highly visual contributions associated with individual domains and with pairs of domains, respectively. Four variants of a FALDI-like approach are investigated here in some detail, mostly to establish which of them are the most reliable and the most informative. In addition to full’calculations that use the correlated pair density, the consequences for the DAFH and FALDI-like procedures of using instead a popular one-electron approximation are explored. Additionally, the geometry dependence of the degree of acceptability of the errors that this introduces for delocalization indices is assessed for different formal bond multiplicities. The familiar molecular test systems employed for these various linked investigations are the breaking of the bonds in H2 and in N2, as well as the nature of the bonding in B2H6, as a simple example of multicenter bonding. One of the key outcomes of this study is a clear understanding of how DAFH analysis and a particular variant of FALDI-like analysis could be most profitably deployed to extract complementary insights into more complex and/or controversial bonding situations.
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
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
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
Theoretical Chemistry Accounts
ISSN
1432-881X
e-ISSN
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Volume of the periodical
139
Issue of the periodical within the volume
12
Country of publishing house
DE - GERMANY
Number of pages
14
Pages from-to
179
UT code for WoS article
000594991700002
EID of the result in the Scopus database
2-s2.0-85096404949