Correlation effects and interaction energy of ?-electron shells in cumulene and acetylene molecules

Autor:	Yu. F. Pedash, V. É. Umanskii
Rok vydání:	1994
Předmět:	Chemistry Nuclear Theory Electron shell Hartree–Fock method Cumulene General Chemistry Electron Electronic structure Interaction energy Molecular physics chemistry.chemical_compound Computer Science::Systems and Control Specific energy Molecule Atomic physics
Zdroj:	Theoretical and Experimental Chemistry. 29:342-344
ISSN:	1573-935X 0040-5760
Popis:	By means of Hartree—Fock energy variance calculations it has been shown that the specific electroncorrelation energy in extended cumulene molecules is approximately 0.3 eV/electron and the specific energy of interaction between π-electron shells is ∼0.1 eV/electron.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::a978bbc8c3ad8eda5188ef5c81ed6efa https://doi.org/10.1007/bf00530616 Zobrazit plný text záznamu Full text from SpringerLink