Vibrational excitation in the e+CO2 system: Nonlocal model of Sigma Pi vibronic coupling through the continuum

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F22%3A10447143" target="_blank" >RIV/00216208:11320/22:10447143 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=~KmVB_dng9" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=~KmVB_dng9</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/PhysRevA.105.062821" target="_blank" >10.1103/PhysRevA.105.062821</a>

Result language
angličtina
Original language name
Vibrational excitation in the e+CO2 system: Nonlocal model of Sigma Pi vibronic coupling through the continuum
Original language description
We present our model of the e+CO2 system that has been used to calculate the two-dimensional electron energy-loss spectrum of CO2 for incoming electron energies up to 5 eV reported in our Letter [Phys. Rev. Lett. 129, 013401 (2022)]. We derive the effective Hamiltonian that describes the nonlocal dynamics of CO2- within the full vibrational space and in the presence of the (2)Sigma(+)(g) virtual state and the Renner-Teller coupled (2)Pi(u) shape resonance. The electronic states are represented by three discrete states that interact directly with each other and also indirectly through the electronic continuum that consists of s and p partial waves. Based on our ab initio fixed-nuclei R-matrix calculations, parameters of the model are determined using a fitting procedure that utilizes the high symmetry of the system. The topology of the resulting complex potential energy surfaces is discussed. The model is constructed in such a way that the Hamiltonian expressed in a harmonic vibrational basis of the neutral molecule is a sparse matrix which enabled us to solve the multidimensional dynamics of vibrational excitation using iterative methods based on Krylov subspaces.
Czech name
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Czech description
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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

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)

Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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