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Statements

Subject Item
n2:RIV%2F61388955%3A_____%2F14%3A00435075%21RIV15-GA0-61388955
rdf:type
skos:Concept n12:Vysledek
dcterms:description
The method of analytical continuation in the coupling constant, which allows us to determine the energy and width of a shape resonance, has been applied to the study of the B-2(2g) shape resonance of ethylene. The procedure was done in two steps. In the first step, we used commercially available quantum-chemistry programs to calculate the electronic energy of a neutral molecule and of a negative ion. In both calculations, the Hamiltonian was altered by the inclusion of an additional attractive potential that helps to keep the negative ion bound. In the second step, the energy difference between the neutral molecule and its negative ion was analytically continued by the use of the statistical Pade approximation. The method of analytical continuation in the coupling constant, which allows us to determine the energy and width of a shape resonance, has been applied to the study of the B-2(2g) shape resonance of ethylene. The procedure was done in two steps. In the first step, we used commercially available quantum-chemistry programs to calculate the electronic energy of a neutral molecule and of a negative ion. In both calculations, the Hamiltonian was altered by the inclusion of an additional attractive potential that helps to keep the negative ion bound. In the second step, the energy difference between the neutral molecule and its negative ion was analytically continued by the use of the statistical Pade approximation.
dcterms:title
Determination of the Resonance Energy and Width of the B-2(2g) Shape Resonance of Ethylene with the Method of Analytical Continuation in the Coupling Constant Determination of the Resonance Energy and Width of the B-2(2g) Shape Resonance of Ethylene with the Method of Analytical Continuation in the Coupling Constant
skos:prefLabel
Determination of the Resonance Energy and Width of the B-2(2g) Shape Resonance of Ethylene with the Method of Analytical Continuation in the Coupling Constant Determination of the Resonance Energy and Width of the B-2(2g) Shape Resonance of Ethylene with the Method of Analytical Continuation in the Coupling Constant
skos:notation
RIV/61388955:_____/14:00435075!RIV15-GA0-61388955
n3:aktivita
n13:P n13:I
n3:aktivity
I, P(GAP203/12/0665), P(GAP208/11/0452)
n3:cisloPeriodika
33
n3:dodaniDat
n4:2015
n3:domaciTvurceVysledku
n9:8502676 n9:5373778
n3:druhVysledku
n14:J
n3:duvernostUdaju
n11:S
n3:entitaPredkladatele
n16:predkladatel
n3:idSjednocenehoVysledku
10846
n3:idVysledku
RIV/61388955:_____/14:00435075
n3:jazykVysledku
n17:eng
n3:klicovaSlova
electron-scattering; C2H4; contruction
n3:klicoveSlovo
n10:C2H4 n10:electron-scattering n10:contruction
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[FF6083339D73]
n3:nazevZdroje
Journal of Physical Chemistry A
n3:obor
n18:CF
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
3
n3:projekt
n8:GAP208%2F11%2F0452 n8:GAP203%2F12%2F0665
n3:rokUplatneniVysledku
n4:2014
n3:svazekPeriodika
118
n3:tvurceVysledku
Paidarová, Ivana Čurík, Roman Horáček, J.
n3:wos
000340808300027
s:issn
1089-5639
s:numberOfPages
6
n15:doi
10.1021/jp503075a