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Stark resonance parameters for the $3a_{1}$ orbital of the water molecule

Chemical Physics 2017-11-22 v1 Atomic Physics Quantum Physics

Abstract

The Stark resonance parameters for the 3a13a_{1} molecular orbital of H2_{2}O are computed by solving a system of partial differential equations in spherical polar coordinates. The starting point of the calculation is the quantum potential derived for this orbital from a single-center expanded Hartree-Fock orbital. The resonance positions and widths are obtained after applying an exterior complex scaling technique to describe the ionization regime for external fields applied along the two distinct z^\hat{z} directions associated with the symmetry axis. The procedure thus avoids the computation of multi-center integrals, yet takes into account the geometric shape of a simplified molecular orbital in the field-free case.

Keywords

Cite

@article{arxiv.1706.07771,
  title  = {Stark resonance parameters for the $3a_{1}$ orbital of the water molecule},
  author = {Susana Arias Laso and Marko Horbatsch},
  journal= {arXiv preprint arXiv:1706.07771},
  year   = {2017}
}