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Title: On a simple way to calculate electronic resonances for polyatomic molecules

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.
Authors:
 [1] ; ;  [2]
  1. Faculty of Mathematics and Physics, Charles University, V Holešovičkách 2, 18000 Praha 8 (Czech Republic)
  2. J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 182 23 Prague 8 (Czech Republic)
Publication Date:
OSTI Identifier:
22493207
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 18; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANIONS; BOUND STATE; CALCULATION METHODS; CHEMISTRY; COMPUTER CODES; CORRELATIONS; COUPLING CONSTANTS; ELECTRONS; EXTRAPOLATION; MOLECULES; PERTURBATION THEORY; POTENTIALS; RESONANCE