On a simple way to calculate electronic resonances for polyatomic molecules

Article

On a simple way to calculate electronic resonances for polyatomic molecules

Horáček, J.; Paidarová, I.; Čurík, R.

J. Chem. Phys. 143, 184 102 (2015)

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 2Πu temporary negative ion state of diacetylene
using CCSD-T level of theory. C 2015 AIP Publishing LLC.

Institute authors

Horáček, Jiří

BibTeX

@article{UTF558,
  author        = {Horáček, J. and Paidarová, I. and Čurík, R.},
  title         = {{On a simple way to calculate electronic resonances for polyatomic molecules}},
  journal       = {J. Chem. Phys.},
  volume        = {143},
  pages         = {184 102},
  year          = {2015},
  doi           = {10.1063/1.4935052},
}