Generalized scattered-wave approach to molecular-orbital theory

Autor:	K. H. Johnson
Rok vydání:	2009
Předmět:	Specific orbital energy Physics Classical mechanics Computational chemistry Operator (physics) Molecular orbital theory Physical and Theoretical Chemistry Condensed Matter Physics Atomic and Molecular Physics and Optics
Zdroj:	International Journal of Quantum Chemistry. 5:153-164
ISSN:	1097-461X 0020-7608
DOI:	10.1002/qua.560050717
Popis:	The scattered-wave approach to molecular-orbital theory is generalized to the case where the one-electron potential can be represented by a model nonlocal operator which is dependent on the orbital energy and angular-momentum components. In its most elementary form, this operator reduces to the previously applied example of nonover-lapping, spherically averaged Hartree–Fock–Slater (HFS) or Slater Xα potentials. More general forms of the potential operator allow one to simulate the effects of truly overlapping potentials, without significantly sacrificing the computational advantages of the scattered-wave technique.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::35fba56ea0c212f707ee627e336eb08b https://doi.org/10.1002/qua.560050717 Zobrazit plný text záznamu Plný text