Vibrational excitation in the 
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 system: Nonlocal model of 
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 vibronic coupling through the continuum

Dvořák, J.; Houfek, Karel; Čı́žek, M.

doi:10.1103/physreva.105.062821

Cited by 8 publications

(6 citation statements)

References 65 publications

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“…In the final part of this section, we discuss our earlier work 34 − 36 on the electron collisions with the carbon dioxide (CO 2 ) molecule in the context of the present paper. The vibronic coupling model for the e + CO 2 system 35 follows the general approach presented here in Section “ Generalized Model with Vibronic Coupling with Continuum States ”; however, the model is more complex. We considered the nuclear motion within the full four-dimensional vibrational space in combination with three electronic states ( 2 Σ g + virtual state and two components of the 2 Π u shape resonance), which are coupled upon bending of the molecule.…”

Section: Krylov-subspace Iteration Methodsmentioning

confidence: 99%

“…, obtained from the pole of the fixednuclei K matrix, which has to be located iteratively. 35 The perspective view of the local complex potential Re V loc colored by values of −2 Im V loc is also shown in Figure 2.…”

Section: ■ Theorymentioning

confidence: 99%

“…The functions shown are V 0 ( q⃗ ), V d ( q⃗ ) = V 0 ( q⃗ ) + U dd ( q⃗ ), and the local complex potential , obtained from the pole of the fixed-nuclei K matrix, which has to be located iteratively. 35 The perspective view of the local complex potential Re V loc colored by values of −2 Im V loc is also shown in Figure 2 .…”

Section: Theorymentioning

confidence: 99%

“… 48 This feature was also an important ingredient of the model for the CO 2 molecule. 34 , 35 We will further assume that the dependence of V d ϵ ( q⃗ ) = f (ϵ) g ( q⃗ ) on the electron energy ϵ and the normal coordinates is separable. Taking into account the symmetry of the system, we get where the terms that couple a discrete state to the partial wave of different symmetry must be odd functions of q u .…”

Section: Theorymentioning

confidence: 99%

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Solving Vibronic Dynamics in Electron Continuum

Ćosićová,

Dvořák,

Čížek

2024

J. Chem. Theory Comput.

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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 CO 2 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.

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Section: Krylov-subspace Iteration Methodsmentioning

confidence: 99%

Section: ■ Theorymentioning

confidence: 99%

Section: Theorymentioning

confidence: 99%

Section: Theorymentioning

confidence: 99%

See 2 more Smart Citations

Solving Vibronic Dynamics in Electron Continuum

Ćosićová,

Dvořák,

Čížek

2024

J. Chem. Theory Comput.

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“…Temporary electron-attached states near the continuum threshold have been termed virtual states in s-wave scattering and, while also unbound, are distinct from resonances. 8,9,16,17 Virtual states have been associated with anions in molecules such as CO 2 , 3,18–22 (CN) 2 , 23 Fe(CO) 5 , 24 HCl 25–27 and pyrrole. 28…”

Section: Introductionmentioning

confidence: 99%