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Author Horáček, J. ♦ Paidarová, I. ♦ Čurík, R.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword ATOMIC AND MOLECULAR PHYSICS ♦ INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ ANIONS ♦ BOUND STATE ♦ CALCULATION METHODS ♦ CHEMISTRY ♦ COMPUTER CODES ♦ CORRELATIONS ♦ COUPLING CONSTANTS ♦ ELECTRONS ♦ EXTRAPOLATION ♦ MOLECULES ♦ PERTURBATION THEORY ♦ POTENTIALS ♦ RESONANCE
Abstract 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 {sup 2}Π{sub u} temporary negative ion state of diacetylene using CCSD-T level of theory.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-11-14
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 143
Issue Number 18


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