Bond Formation in Diatomic Transition Metal Hydrides: Insights from the Analysis of Domain-Averaged Fermi Holes

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F13%3A00384566" target="_blank" >RIV/67985858:_____/13:00384566 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1002/qua.24172" target="_blank" >http://dx.doi.org/10.1002/qua.24172</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/qua.24172" target="_blank" >10.1002/qua.24172</a>

Result language
angličtina
Original language name
Bond Formation in Diatomic Transition Metal Hydrides: Insights from the Analysis of Domain-Averaged Fermi Holes
Original language description
The analysis of domain-averaged Fermi holes (DAFH) is used to provide detailed insights into the electron reorganization that accompanies the splitting of the bonding electron pairs in simple diatomic transition metal hydrides MH (M=Sc Cr). The dissociation process is followed by monitoring the geometry dependence of the dominant DAFH functions, as well as their populations and overlaps. In addition to providing a highly appealing visual picture of the geometry-induced changes in the bonding interactions, the DAFH approach clearly confirms the close link between the progress of the dissociation and the extent of electron sharing.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/GA203%2F09%2F0118" target="_blank" >GA203/09/0118: Modern theoretical tools for the analysis of chemical bonding</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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