On the accuracy of the algebraic approximation for diatomic molecules

Autor:	B H Wells, S Wilson
Rok vydání:	1985
Předmět:	Physics chemistry.chemical_classification chemistry Truncation Quantum mechanics Hydrogen molecule Electronic structure Algebraic number Diatomic molecule Inorganic compound Atomic and Molecular Physics and Optics Basis set Ion
Zdroj:	Journal of Physics B: Atomic and Molecular Physics. 18:L731-L734
ISSN:	0022-3700
DOI:	10.1088/0022-3700/18/21/002
Popis:	The accuracy of electronic structure calculations for diatomic molecules made within the algebraic approximation, that is by making a finite basis set expansion, is assessed by comparison with recently reported fully numerical calculations. It is demonstrated that the accuracy achieved in numerical studies can be matched by calculations performed within the algebraic approximation. The authors apply the calculation method to H2 and HeH+.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::a0d0c9fc4b02eae0256c352127d2ac36 https://doi.org/10.1088/0022-3700/18/21/002 Zobrazit plný text záznamu