Calculation of the potentials for ionization into various states of the cation for a series of polyacenes by the ?SCF method

Autor:	M. M. Mestechkin, V. N. Poltavets, G. T. Klimko
Rok vydání:	1990
Předmět:	Chemistry Electron Ion Fock space Inorganic Chemistry Atomic orbital Ionization Excited state Physics::Atomic and Molecular Clusters Materials Chemistry Physical and Theoretical Chemistry Ionization energy Atomic physics Open shell
Zdroj:	Journal of Structural Chemistry. 30:878-882
ISSN:	1573-8779 0022-4766
DOI:	10.1007/bf00752782
Popis:	The Fock equations for orbitals of systems with an open shell featuring a single matrix variable (density) are applicable for the excited states of the ion. The calculated potentials for the ionization to cation states of different symmetry obtained by removal of an electron from the inner orbitals for a series of polyacenes provide for the same precision (∼0.1 eV) in the π-electron approximation as for the electronic spectra and lower ionization potentials.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::2f0c5bd1fd66e5512114bf734b9929b2 https://doi.org/10.1007/bf00752782 Zobrazit plný text záznamu Full text from SpringerLink