Vibrational excitation of cyclopropane by electron impact: An experimental test of the discrete-momentum-representation theory with density-functional-theory approximation of polarization and correlation

0437219 - ÚFCH JH 2015 RIV US eng J - Článek v odborném periodiku
Čurík, Roman - Čársky, Petr - Allan, M.
Vibrational excitation of cyclopropane by electron impact: An experimental test of the discrete-momentum-representation theory with density-functional-theory approximation of polarization and correlation.
Physical Review. A. Roč. 86, č. 6 (2012), 062709. ISSN 1050-2947
Grant CEP: GA MŠMT(CZ) OC10046; GA ČR GAP208/11/0452
Institucionální podpora: RVO:61388955
Klíčová slova: Angular range * Density functionals * Electron impact
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 3.042, rok: 2012

The discrete-momentum-representation theory with short-range correlation and polarization approximated by local-density-functional theory has been augmented by connecting the short-range potential to an asymptotic polarization tensor. The capacity of this theory to correctly describe the coupling of a free electron with nuclear motion is tested by a detailed comparison of calculated and measured cross sections for vibrational excitation in cyclopropane. Absolute magnitudes of the cross sections, selectivity with respect to the vibrational modes excited, angular distributions in the entire angular range 0 degrees-180 degrees, and resonant structures dependent on the incident electron energy in the range from threshold to 16 eV are compared. The results are encouraging; the theory reproduces all these aspects quantitatively, even at low energies, down to about 1 eV. An important asset of this theory is that it is applicable to large molecules.
Trvalý link: http://hdl.handle.net/11104/0240770