Theoretical investigation of photoelectron spectra of furan, pyrrole, thiophene, and selenole

Autor:	I. L. Zaitseva, Nadezhda M. Vitkovskaya, T. E. Moskovskaya, Alexander B. Trofimov
Rok vydání:	2008
Předmět:	chemistry.chemical_compound chemistry Computational chemistry Furan Ionization Organic Chemistry Diagram Physics::Atomic and Molecular Clusters Thiophene Molecular physics Spectral line Pyrrole
Zdroj:	Chemistry of Heterocyclic Compounds. 44:1101-1112
ISSN:	1573-8353 0009-3122
Popis:	The ionization spectra of furan, pyrrole, thiophene, and selenophene have been calculated within the framework of the nonempirical quantum-chemical method with the Green's one-particle function in the approximation of the third order algebraic diagram construction [ADC(3)]. The calculated energies and the intensity of vertical transitions pertaining to the ionization of outer and inner shells are compared with the newest experimental data. The good agreement of theoretical and experimental results enabled a detailed assignment and interpretation of the observed photoelectron spectra to be carried out. Problems of disturbing the picture of orbital ionization are considered; the mechanism of formation of low-lying photoelectron satellites is explained. Certain general rules and trends of the behavior of the spectra of the systems studied are considered.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c3f1ab953c95d81f1d22c25398e48d77 https://doi.org/10.1007/s10593-008-0159-5 Zobrazit plný text záznamu Plný text ve formátu PDF