Počet záznamů: 1
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
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SYSNO ASEP 0435075 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název 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 Tvůrce(i) Horáček, J. (CZ)
Paidarová, Ivana (UFCH-W) RID, ORCID
Čurík, Roman (UFCH-W) RID, ORCIDZdroj.dok. Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 118, č. 33 (2014), s. 6536-6541Poč.str. 6 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova electron-scattering ; C2H4 ; contruction Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP GAP203/12/0665 GA ČR - Grantová agentura ČR GAP208/11/0452 GA ČR - Grantová agentura ČR Institucionální podpora UFCH-W - RVO:61388955 UT WOS 000340808300027 EID SCOPUS 84906489588 DOI 10.1021/jp503075a Anotace 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. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2015
Počet záznamů: 1