On a simple way to calculate electronic resonances for polyatomic molecules
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F15%3A00472694" target="_blank" >RIV/61388955:_____/15:00472694 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11320/15:10321628
Result on the web
<a href="http://dx.doi.org/10.1063/1.4935052" target="_blank" >http://dx.doi.org/10.1063/1.4935052</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4935052" target="_blank" >10.1063/1.4935052</a>
Alternative languages
Result language
angličtina
Original language name
On a simple way to calculate electronic resonances for polyatomic molecules
Original language description
We propose a simple method for calculation of low-lying shape electronic resonances of polyatomic molecules. The method introduces a perturbation potential and requires only routine bound-state type calculations in the real domain of energies. Such a calculation is accessible by most of the free or commercial quantum chemistry software. The presented method is based on the analytical continuation in a coupling constant model, but unlike its previous variants, we experience a very stable and robust behavior for higher-order extrapolation functions. Moreover, the present approach is independent of the correlation treatment used in quantum many-electron computations and therefore we are able to apply Coupled Clusters (CCSD-T) level of the correlation model. We demonstrate these properties on determination of the resonance position and width of the (2)Pi(u) temporary negative ion state of diacetylene using CCSD-T level of theory. (C) 2015 AIP Publishing LLC.
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
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2015
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 Chemical Physics
ISSN
0021-9606
e-ISSN
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Volume of the periodical
143
Issue of the periodical within the volume
18
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
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UT code for WoS article
000365042000007
EID of the result in the Scopus database
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