On a simple way to calculate electronic resonances for polyatomic molecules

0472694 - ÚFCH JH 2017 RIV US eng J - Journal Article
Horáček, J. - Paidarová, Ivana - Čurík, Roman
On a simple way to calculate electronic resonances for polyatomic molecules.
Journal of Chemical Physics. Roč. 143, č. 18 (2015), č. článku 184102. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR GAP208/11/0452; GA MŠMT LD14088
Institutional support: RVO:61388955
Keywords : analytical continuation * coupling-constant * diacetylene
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.894, year: 2015

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.
Permanent Link: http://hdl.handle.net/11104/0269923