A nonempirical LCAO MO SCF investigation of core ionization phenomena in the series XCO (X = CH+3, CF+3, BH3, BF3)

Autor:	Antonio Sgamellotti, Benjamin J. Cromarty, David T. Clark
Rok vydání:	1980
Předmět:	Core (optical fiber) Series (mathematics) Linear combination of atomic orbitals Chemistry Ionization General Physics and Astronomy Relaxation (physics) Physical and Theoretical Chemistry Atomic physics Ground state
Zdroj:	Chemical Physics. 46:43-52
ISSN:	0301-0104
DOI:	10.1016/0301-0104(80)85083-x
Popis:	Nonempirical LCAO MO SCF computations have been carried out with basis sets of double zeta quality on the ground state and core hole states of the series XCO(X = CH+3, CF+3, BH3, and BF3). Changes in binding and relaxation energies have been investigated. Single orbital contributions to relaxation energies have been computed to investigate the origin of the significant differences which are calculated for a given core hole as a function of electronic environment.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::1aa6a4021091dbb747a5844cd4e468f4 https://doi.org/10.1016/0301-0104(80)85083-x Zobrazit plný text záznamu