A theoretical study of a strongly correlated linear H50 chain

Autor:	Juan C. Sancho-García
Rok vydání:	2011
Předmět:	Hydrogen Chemistry Chemical physics General Physics and Astronomy chemistry.chemical_element Physical and Theoretical Chemistry Atomic physics Bond breaking Scaling Dissociation (chemistry)
Zdroj:	Chemical Physics Letters. 511:172-175
ISSN:	0009-2614
Popis:	We have investigated the strong correlation effects which are present in a chain model exclusively composed of hydrogen atoms, upon concerted dissociation of all of them, via different cost-effective methods based on DFT or scaled variants of MP2 theory. The presence of long-range correlation along bond breaking in an approximate exchange density functional (OPTX) is highlighted, although the corresponding decrease in energy does not suffice to completely describe the dissociation process. The influence of the scaling parameters in SCS-MP2, and related theories, is also thoroughly considered with however limited success.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::1991ef37e099836d41a22ed29c7af629 https://doi.org/10.1016/j.cplett.2011.06.011 Zobrazit plný text záznamu Full Text from ScienceDirect