Solving Vibronic Dynamics in Electron Continuum

Article

Solving Vibronic Dynamics in Electron Continuum

Cosicová M.; Dvořák J.; Čížek M.

J. Chem. Theory Comput. 20(7), 15 (2024)

Abstract

We present a general two-dimensional model of conical intersection between metastable states that are vibronically coupled not only directly but also indirectly through a virtual electron in the autodetachment continuum. This model is used as a test ground for the design and comparison of iterative solvers for resonance dynamics in low-energy electron-molecule collisions. Two Krylov-subspace methods with various preconditioning schemes are compared. To demonstrate the applicability of the proposed methods on even larger models, we also test the performance of one of the methods on a recent model of vibrational excitation of CO2 by electron impact based on three vibronically coupled discrete states in continuum (Renner-Teller doublet of shape resonances coupled to a sigma virtual state) including four vibrational degrees of freedom. Two-dimensional electron energy-loss spectra resulting from electron-molecule scattering within the models are briefly discussed.

Institute authors

Čížek, Martin

Supported by

GACR 19-20524S — Electron-driven atomic and molecular processes - development of ab initio methods
GAUK552120 — Rezonanční srážky v nelokální teorii: konstrukce modelů a jejich použití na polyatomika

BibTeX

@article{UTF970,
  author        = {Cosicová M. and Dvořák J. and Čížek M.},
  title         = {{Solving Vibronic Dynamics in Electron Continuum}},
  journal       = {J. Chem. Theory Comput.},
  volume        = {20},
  number        = {7},
  pages         = {15},
  year          = {2024},
  month         = {2},
  doi           = {10.1021/acs.jctc.3c01217},
  url           = {https://doi.org/10.1021/acs.jctc.3c01217},
}