Bulletin of the American Physical Society
75th Annual Gaseous Electronics Conference
Volume 67, Number 9
Monday–Friday, October 3–7, 2022;
Sendai International Center, Sendai, Japan
The session times in this program are intended for Japan Standard Time zone in Tokyo, Japan (GMT+9)
Session GW1: Electron and Photon Collisions - Ionization
8:00 AM–9:30 AM,
Wednesday, October 5, 2022
Sendai International Center
Room: Shirakashi 2
Chair: Sandra Quintanilla, University of North Texas
Abstract: GW1.00004 : Application of a complex Gaussian approach to study electron and photon impact ionization of molecules
9:15 AM–9:30 AM
Presenter:
Abdallah Ammar
(IRSAMC, Toulouse, France)
Authors:
Lorenzo Ugo Ancarani
(Universite de Lorraine, France)
Abdallah Ammar
(IRSAMC, Toulouse, France)
Arnaud Leclerc
(Universite de Lorraine, France)
Real Gaussian-type orbitals (rGTOs) are widely used in molecular bound state calculations. Since they are nodeless and exponentially decreasing to zero at large distances, they are not suited to represent oscillating and non-decreasing continuum wavefunctions. Alternatively, complex Gaussian-type orbitals (cGTOs) - i.e. Gaussians with a complex exponent - intrinsically oscillate and should be more adapted for this task. In a recent study [1], we have developed an efficient non-linear optimization method to provide sets of cGTOs able to reproduce accurately - within a large radial box - continuum-type functions. The approach has been applied [2] to study molecular photoionization within a one-active-electron model and a single-center approach. Using Slater-type expansions for the initial molecular target, all the necessary transition integrals are expressed in closed form. Results for water, ammonia and methane compare very well with other theoretical calculations and with available experimental data. Here we present also an application to the ionization of such molecules but by electron impact. Extension of our approach to a multicentric initial state description is under current investigations [3].
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