Gaussian orbitals in calculations of the second-order corrections to the interaction energy of two hydrogen atoms

Autor:	Grzegorz Chałasiński, B. Petelenz, W. Kołos, Lucjan Piela
Rok vydání:	1971
Předmět:	Chemistry Gaussian General Physics and Astronomy Molecular orbital theory Interaction energy Slater-type orbital STO-nG basis sets symbols.namesake Linear combination of atomic orbitals symbols Molecular orbital Physical and Theoretical Chemistry Atomic physics Basis set
Zdroj:	Chemical Physics Letters. 12:233-235
ISSN:	0009-2614
DOI:	10.1016/0009-2614(71)85053-4
Popis:	The second-order correction to the interaction energy of two ground-state hydrogen atoms has been calculated by expanding (1) in terms of products of the gaussian orbitals. Satisfactory convergence was obtained in both the no-overlap and small-overlap regions. Asymptotic values of the nonlinear parameters have been shown to give a rapid convergence in the region of small overlap.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::f56da4462c26b4250a2e7145798e9a94 https://doi.org/10.1016/0009-2614(71)85053-4 Zobrazit plný text záznamu