On the VB Adiabatic-diabatic Picture of Bonding in CO 2+ .
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F01%3A54010110" target="_blank" >RIV/61388955:_____/01:54010110 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
On the VB Adiabatic-diabatic Picture of Bonding in CO 2+ .
Original language description
Simple methods to calculate non-adiabatic coupling elements and to approximately diabatize electronic states of the singlet pí manifold of a classical VB model for CO++ are used to discuss bonding in metastable species. It is shown that the bound character of an adiabatic state is compatible with a system of intersecting repulsive diabatic energy curves and associated diabatic coupling terms. The results contradict the existing interpretations of dication bonding.
Czech name
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Czech description
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Classification
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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Result continuities
Project
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Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2001
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Molecular Structure. Theochem
ISSN
0166-1280
e-ISSN
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Volume of the periodical
547
Issue of the periodical within the volume
1/3
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
10
Pages from-to
17-26
UT code for WoS article
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EID of the result in the Scopus database
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