Joint experimental and theoretical study on vibrational excitation cross sections for electron collisions with diacetylene
- Čurík, Roman J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Prague, Czech Republic
- Paidarová, Ivana J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Prague, Czech Republic
- Allan, Michael Department of Chemistry, University of Fribourg, Switzerland
- Čársky, Petr J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Prague, Czech Republic
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16.10.2014
Published in:
- The Journal of Physical Chemistry A. - 2014, vol. 118, no. 41, p. 9734–9744
English
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.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Chimie
- Language
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 233040
- DOI 10.1021/jp5073186
- Persistent URL
- https://folia.unifr.ch/unifr/documents/303936
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