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 molecular orbital of HO 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 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}
}