Published in

IOP Publishing, Journal of Physics: Conference Series, 11(635), p. 112110, 2015

DOI: 10.1088/1742-6596/635/11/112110

Links

Tools

Export citation

Search in Google Scholar

Describing ionization of small molecules with a Gaussian and B-Splines Mixed Basis (GABS)

Journal article published in 2015 by Jesús González-Vázquez, Markus Klinker, Carlos Marante, Luca Argenti ORCID, Inés Corral ORCID, Fernando Martín ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

Full text: Download

Red circle
Preprint: archiving forbidden
Red circle
Postprint: archiving forbidden
Green circle
Published version: archiving allowed
Upload
Policy details
Data provided by SHERPA/RoMEO

Abstract

An interface between quantum chemistry electronic structure and scattering electronic theory was developed for representing the ionization of molecules. This description is achieved by creating a mix of Gaussian and B-spline functions (GABS) for the ejected electron and standard multiconfigurational methodology for the remaining bounded ones