Vibrational excitation of cyclopropane by electron impact: An experimental test of the discrete-momentum-representation theory with density-functional-theory approximation of polarization and correlation

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F12%3A00437219" target="_blank" >RIV/61388955:_____/12:00437219 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1103/PhysRevA.86.062709" target="_blank" >http://dx.doi.org/10.1103/PhysRevA.86.062709</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevA.86.062709" target="_blank" >10.1103/PhysRevA.86.062709</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Vibrational excitation of cyclopropane by electron impact: An experimental test of the discrete-momentum-representation theory with density-functional-theory approximation of polarization and correlation

Popis výsledku v původním jazyce

The discrete-momentum-representation theory with short-range correlation and polarization approximated by local-density-functional theory has been augmented by connecting the short-range potential to an asymptotic polarization tensor. The capacity of this theory to correctly describe the coupling of a free electron with nuclear motion is tested by a detailed comparison of calculated and measured cross sections for vibrational excitation in cyclopropane. Absolute magnitudes of the cross sections, selectivity with respect to the vibrational modes excited, angular distributions in the entire angular range 0 degrees-180 degrees, and resonant structures dependent on the incident electron energy in the range from threshold to 16 eV are compared. The resultsare encouraging; the theory reproduces all these aspects quantitatively, even at low energies, down to about 1 eV. An important asset of this theory is that it is applicable to large molecules.

Název v anglickém jazyce

Vibrational excitation of cyclopropane by electron impact: An experimental test of the discrete-momentum-representation theory with density-functional-theory approximation of polarization and correlation

Popis výsledku anglicky

The discrete-momentum-representation theory with short-range correlation and polarization approximated by local-density-functional theory has been augmented by connecting the short-range potential to an asymptotic polarization tensor. The capacity of this theory to correctly describe the coupling of a free electron with nuclear motion is tested by a detailed comparison of calculated and measured cross sections for vibrational excitation in cyclopropane. Absolute magnitudes of the cross sections, selectivity with respect to the vibrational modes excited, angular distributions in the entire angular range 0 degrees-180 degrees, and resonant structures dependent on the incident electron energy in the range from threshold to 16 eV are compared. The resultsare encouraging; the theory reproduces all these aspects quantitatively, even at low energies, down to about 1 eV. An important asset of this theory is that it is applicable to large molecules.

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

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název periodika

Physical Review. A

ISSN

1050-2947

e-ISSN

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Svazek periodika

86

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

5

Strana od-do

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Kód UT WoS článku

000312673600006

EID výsledku v databázi Scopus

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