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On a simple way to calculate electronic resonances for polyatomic molecules
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SYSNO ASEP 0472694 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title On a simple way to calculate electronic resonances for polyatomic molecules Author(s) Horáček, J. (CZ)
Paidarová, Ivana (UFCH-W) RID, ORCID
Čurík, Roman (UFCH-W) RID, ORCIDArticle number 184102 Source Title Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 143, č. 18 (2015)Number of pages 7 s. Language eng - English Country US - United States Keywords analytical continuation ; coupling-constant ; diacetylene Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GAP208/11/0452 GA ČR - Czech Science Foundation (CSF) LD14088 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Institutional support UFCH-W - RVO:61388955 UT WOS 000365042000007 DOI https://doi.org/10.1063/1.4935052 Annotation 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. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2017
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