Study of the electronic structure of molecules. X

Autor:	Jean-Marc André, D. Hahn, M. Cl. André, Enrico Clementi, D. Klint
Rok vydání:	1969
Předmět:	Condensed Matter::Quantum Gases Physics Specific orbital energy Nuclear and High Energy Physics Dipole Moment (physics) Physics::Atomic and Molecular Clusters Valency Charge (physics) Electron Electronic structure Atomic physics Wave function
Zdroj:	Acta Physica Academiae Scientiarum Hungaricae. 27:493-521
ISSN:	0001-6705
DOI:	10.1007/bf03156769
Popis:	All electrons SCF-LCAO-MO computations for adenine, cytosine, guanine and thyamine are reported. In addition, to compute the total energies and wave functions we have computed the relative gross charges and the dipole moment. Analysis of the orbital energy for the inner shell indicates that there are three effects which govern the orbital energies splitting for inner shell a) the gross charge, or ionicity degree, of the atom in consideration, b) its valency state, c) the neighbor atoms ionicities. The first two effects are sufficient for determining the relative location of the inner shell as well as for estimating the extrema of the splitting of the inner shell electrons of a given type of atoms.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::5854fd0f670a4e6eec730665ee1a3782 https://doi.org/10.1007/bf03156769 Zobrazit plný text záznamu Full text from SpringerLink