Anab initiostudy of low-energy electron scattering off cyclopropane

Autor:	Thomas Beyer, Baljit K Sarpal, Bernd M. Nestmann, Sigrid D. Peyerimhoff
Rok vydání:	1997
Předmět:	Physics chemistry.chemical_compound Formalism (philosophy of mathematics) Low energy Electronic correlation chemistry Ab initio Atomic physics Condensed Matter Physics Polarization (waves) Electron scattering Atomic and Molecular Physics and Optics Cyclopropane
Zdroj:	Journal of Physics B: Atomic, Molecular and Optical Physics. 30:3431-3444
ISSN:	1361-6455 0953-4075
DOI:	10.1088/0953-4075/30/15/016
Popis:	Elastic cross sections for electron scattering off cyclopropane are calculated employing the R-matrix formalism. Calculations are reported both within the static exchange approximation and when electron correlation is included at the static exchange plus polarization level. The experimentally observed resonance in symmetry at 5.5 eV is reproduced. The computed energy position of the resonance is found to be sensitive to the level on which electron correlation is taken into account. Differential cross sections are calculated and compared with experimental results.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::b409c141cb9c614acf9bcd24d94741e0 https://doi.org/10.1088/0953-4075/30/15/016 Zobrazit plný text záznamu