Coupling of electronic and nuclear motion in a negative ion resonance: Experimental and theoretical study of benzene

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F19%3A00508528" target="_blank" >RIV/61388955:_____/19:00508528 - isvavai.cz</a>

Výsledek na webu

<a href="http://hdl.handle.net/11104/0299404" target="_blank" >http://hdl.handle.net/11104/0299404</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/1.5110677" target="_blank" >10.1063/1.5110677</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Coupling of electronic and nuclear motion in a negative ion resonance: Experimental and theoretical study of benzene

Popis výsledku v původním jazyce

We present calculated and measured elastic and vibrational excitation cross sections in benzene with the objective to assess the reliability of the theoretical method and to shed more light on how the electronic motion of the incoming electron is coupled with the nuclear motion of the vibrations. The calculation employed the discrete momentum representation method which involves solving the two-channel Lippmann-Schwinger equation in the momentum space. The electron-molecule interaction was described by the exact static-exchange potential extended by a density-functional theory correlation-polarization interaction that models the molecular response in the field of the incoming electron. Cross sections were calculated for all 20 vibrational modes from near threshold until 20 eV. They were convoluted with a simulated instrumental profile for comparison with electron energy-loss spectra or appropriately summed for overlapping vibrations for comparison with measured cross sections plotted as a function of electron energy. An electron spectrometer with hemispherical analyzers was employed for the measurements. Good agreement of theory with experiment was obtained for the spectral profiles at 8 eV, and a nearly quantitative agreement was obtained at 3 and 4.8 eV. The theoretical results provided new insight into the excitation process, and it showed that more modes are excited than predicted by simple symmetry rules. Spectra showing the details of boomerang structure in the 1.15 eV pi* resonance were recorded and are presented, although this aspect of experiment cannot be compared with the current theory. Published under license by AIP Publishing.

Název v anglickém jazyce

Coupling of electronic and nuclear motion in a negative ion resonance: Experimental and theoretical study of benzene

Popis výsledku anglicky

We present calculated and measured elastic and vibrational excitation cross sections in benzene with the objective to assess the reliability of the theoretical method and to shed more light on how the electronic motion of the incoming electron is coupled with the nuclear motion of the vibrations. The calculation employed the discrete momentum representation method which involves solving the two-channel Lippmann-Schwinger equation in the momentum space. The electron-molecule interaction was described by the exact static-exchange potential extended by a density-functional theory correlation-polarization interaction that models the molecular response in the field of the incoming electron. Cross sections were calculated for all 20 vibrational modes from near threshold until 20 eV. They were convoluted with a simulated instrumental profile for comparison with electron energy-loss spectra or appropriately summed for overlapping vibrations for comparison with measured cross sections plotted as a function of electron energy. An electron spectrometer with hemispherical analyzers was employed for the measurements. Good agreement of theory with experiment was obtained for the spectral profiles at 8 eV, and a nearly quantitative agreement was obtained at 3 and 4.8 eV. The theoretical results provided new insight into the excitation process, and it showed that more modes are excited than predicted by simple symmetry rules. Spectra showing the details of boomerang structure in the 1.15 eV pi* resonance were recorded and are presented, although this aspect of experiment cannot be compared with the current theory. Published under license by AIP Publishing.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA18-02098S" target="_blank" >GA18-02098S: Teorie rozkladu molekul po srážce s elektronem</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

—

Svazek periodika

151

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

064119

Kód UT WoS článku

000481452400033

EID výsledku v databázi Scopus

2-s2.0-85070783825