Role of electronic correlations in photoionization of NO2 in the vicinity of the 2A1/2B2 conical intersection

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F17%3A10372325" target="_blank" >RIV/00216208:11320/17:10372325 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1039/c7cp01643c" target="_blank" >http://dx.doi.org/10.1039/c7cp01643c</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c7cp01643c" target="_blank" >10.1039/c7cp01643c</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Role of electronic correlations in photoionization of NO2 in the vicinity of the 2A1/2B2 conical intersection

Popis výsledku v původním jazyce

We present the first ab initio multi-channel photoionization calculations for NO2 in the vicinity of the 2A1/2B2 conical intersection, for a range of nuclear geometries, using our newly developed set of tools based on the ab initio multichannel R-matrix method. Electronic correlation is included in both the neutral and the scattering states of the molecule via configuration interaction. Configuration mixing is especially important around conical intersections and avoided crossings, both pertinent for NO2, and manifests itself via significant variations in photoelectron angular distributions. The method allows for a balanced and accurate description of the photoionization/photorecombination for a number of different ionic channels in a wide range of photoelectron energies up to 100 eV. Proper account of electron correlations is crucial for interpreting time-resolved signals in photoelectron spectroscopy and high harmonic generation (HHG) from polyatomic molecules.

Název v anglickém jazyce

Role of electronic correlations in photoionization of NO2 in the vicinity of the 2A1/2B2 conical intersection

Popis výsledku anglicky

We present the first ab initio multi-channel photoionization calculations for NO2 in the vicinity of the 2A1/2B2 conical intersection, for a range of nuclear geometries, using our newly developed set of tools based on the ab initio multichannel R-matrix method. Electronic correlation is included in both the neutral and the scattering states of the molecule via configuration interaction. Configuration mixing is especially important around conical intersections and avoided crossings, both pertinent for NO2, and manifests itself via significant variations in photoelectron angular distributions. The method allows for a balanced and accurate description of the photoionization/photorecombination for a number of different ionic channels in a wide range of photoelectron energies up to 100 eV. Proper account of electron correlations is crucial for interpreting time-resolved signals in photoelectron spectroscopy and high harmonic generation (HHG) from polyatomic molecules.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10300 - Physical sciences

Projekt

<a href="/cs/project/GA16-17230S" target="_blank" >GA16-17230S: Teoretický popis molekulárních procesů v plazmatu stimulovaných elektronem.</a><br>

Návaznosti

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

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Svazek periodika

19

Číslo periodika v rámci svazku

30

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

19673-19682

Kód UT WoS článku

000407053000016

EID výsledku v databázi Scopus

2-s2.0-85027324361