Solving Vibronic Dynamics in Electron Continuum
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F24%3A10491412" target="_blank" >RIV/00216208:11320/24:10491412 - isvavai.cz</a>
Alternative codes found
RIV/61989100:27240/24:10257423
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=ec7DpDzARM" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=ec7DpDzARM</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jctc.3c01217" target="_blank" >10.1021/acs.jctc.3c01217</a>
Alternative languages
Result language
angličtina
Original language name
Solving Vibronic Dynamics in Electron Continuum
Original language description
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.
Czech name
—
Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10300 - Physical sciences
Result continuities
Project
<a href="/en/project/GA19-20524S" target="_blank" >GA19-20524S: Electron-driven atomic and molecular processes - development of ab initio methods</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Theory and Computation
ISSN
1549-9618
e-ISSN
1549-9626
Volume of the periodical
20
Issue of the periodical within the volume
7
Country of publishing house
US - UNITED STATES
Number of pages
15
Pages from-to
2696-2710
UT code for WoS article
001203364300001
EID of the result in the Scopus database
2-s2.0-85185339936