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Joint Experimental and Theoretical Study on Vibrational Excitation Cross Sections for Electron Collisions with Diacetylene
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SYSNO ASEP 0435080 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Joint Experimental and Theoretical Study on Vibrational Excitation Cross Sections for Electron Collisions with Diacetylene Author(s) Čurík, Roman (UFCH-W) RID, ORCID
Paidarová, Ivana (UFCH-W) RID, ORCID
Allan, M. (CH)
Čársky, Petr (UFCH-W) RID, ORCIDSource Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 118, č. 41 (2014), s. 9734-9744Number of pages 11 s. Language eng - English Country US - United States Keywords diacetylenes ; electron collision ; theoretical study Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GAP208/11/0452 GA ČR - Czech Science Foundation (CSF) LD14088 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Institutional support UFCH-W - RVO:61388955 UT WOS 000343334900013 EID SCOPUS 84908032955 DOI https://doi.org/10.1021/jp5073186 Annotation 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. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2015
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