Počet záznamů: 1
Joint Experimental and Theoretical Study on Vibrational Excitation Cross Sections for Electron Collisions with Diacetylene
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SYSNO ASEP 0435080 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Joint Experimental and Theoretical Study on Vibrational Excitation Cross Sections for Electron Collisions with Diacetylene Tvůrce(i) Čurík, Roman (UFCH-W) RID, ORCID
Paidarová, Ivana (UFCH-W) RID, ORCID
Allan, M. (CH)
Čársky, Petr (UFCH-W) RID, ORCIDZdroj.dok. Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 118, č. 41 (2014), s. 9734-9744Poč.str. 11 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova diacetylenes ; electron collision ; theoretical study Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP GAP208/11/0452 GA ČR - Grantová agentura ČR LD14088 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy Institucionální podpora UFCH-W - RVO:61388955 UT WOS 000343334900013 EID SCOPUS 84908032955 DOI https://doi.org/10.1021/jp5073186 Anotace We have measured and calculated differential and integral cross sections for elastic and vibrationally inelastic electron scattering by diacetylene molecules at electron energies from 0.5 to 20 eV in the whole range of scattering angles from 0 to 180°. The calculations were carried out using the discrete momentum representation method (DMR), which is based on the two-channel Lippmann-Schwinger equation in the momentum space. The interaction between the scattered electron and the target molecule is described by the exact static-exchange potential. Correlation-polarization forces are included by a local density functional theory. Energy dependences of integral and differential cross sections are presented for all nine vibrational modes. A detailed comparison of theoretical and experimental electron energy loss spectra is presented for electron energies of 1, 5.5, 10, and 20 eV. The theory assigns symmetry of resonances that could not be determined by empirical analysis alone. The theory reveals, and quantitatively describes, the switching of partial waves accompanying excitation of nontotally symmetrical vibrations. Limitations of the theory in reproducing experimental data for the narrow π* resonance below 2 eV are mentioned. 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