Simulation of Photoelectron Spectra Using the Reflection Principle in Combination with Unrestricted Excitation ADC(2) to Assess the Accuracy of Excited-State Calculations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F11%3A43880128" target="_blank" >RIV/60461373:22340/11:43880128 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1002/cphc.201100485" target="_blank" >http://dx.doi.org/10.1002/cphc.201100485</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/cphc.201100485" target="_blank" >10.1002/cphc.201100485</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Simulation of Photoelectron Spectra Using the Reflection Principle in Combination with Unrestricted Excitation ADC(2) to Assess the Accuracy of Excited-State Calculations

Popis výsledku v původním jazyce

The gas-phase photoelectron spectra of ethene, formaldehyde, formic acid and difluoromethane are simulated using the reflection principle and the unrestricted second-order algebraic diagrammatic construction [UADC(2)] scheme of the polarization propagator for the computation of the vertical-excited states of the cations at the equilibrium geometry of the parent neutral molecule. Comparison is made with experimental spectra and the established highly accurate ionization IP-ADC(3) theory to gain insight into the accuracy and applicability of recently developed excitation UADC schemes. Within UADC(2), we distinguish between the strict and extended schemes UADC(2)-s and UADC(2)-x. While the latter approach is found to slightly underestimate the experimental photoelectron spectra by 0.3?eV and can thus be regarded as a reliable scheme within the limits of the applied reflection principle and the underlying approximations, the UADC(2)-s scheme tends to overestimate the excitation energies by

Název v anglickém jazyce

Simulation of Photoelectron Spectra Using the Reflection Principle in Combination with Unrestricted Excitation ADC(2) to Assess the Accuracy of Excited-State Calculations

Popis výsledku anglicky

The gas-phase photoelectron spectra of ethene, formaldehyde, formic acid and difluoromethane are simulated using the reflection principle and the unrestricted second-order algebraic diagrammatic construction [UADC(2)] scheme of the polarization propagator for the computation of the vertical-excited states of the cations at the equilibrium geometry of the parent neutral molecule. Comparison is made with experimental spectra and the established highly accurate ionization IP-ADC(3) theory to gain insight into the accuracy and applicability of recently developed excitation UADC schemes. Within UADC(2), we distinguish between the strict and extended schemes UADC(2)-s and UADC(2)-x. While the latter approach is found to slightly underestimate the experimental photoelectron spectra by 0.3?eV and can thus be regarded as a reliable scheme within the limits of the applied reflection principle and the underlying approximations, the UADC(2)-s scheme tends to overestimate the excitation energies by

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2011

Kód důvěrnosti údajů

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

Název periodika

ChemPhysChem

ISSN

1439-4235

e-ISSN

—

Svazek periodika

12

Číslo periodika v rámci svazku

17

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

13

Strana od-do

3180-3191

Kód UT WoS článku

000297693200014

EID výsledku v databázi Scopus

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