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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10300 - Physical sciences

Projekt

<a href="/cs/project/GA19-20524S" target="_blank" >GA19-20524S: Atomové a molekulární procesy stimulované elektronem - vývoj ab initio metod</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2022

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Review A

ISSN

2469-9926

e-ISSN

2469-9934

Svazek periodika

105

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

24

Strana od-do

062821

Kód UT WoS článku

000832054800012

EID výsledku v databázi Scopus

2-s2.0-85133325628