Numerical treatment of diatomic two-electron molecules using aB-spline based CI method

Autor:	Yulian V. Vanne, Alejandro Saenz
Rok vydání:	2004
Předmět:	Physics Dipole Ab initio quantum chemistry methods Excited state Coordinate system Molecular symmetry Physics::Atomic Physics Photoionization Configuration interaction Atomic physics Condensed Matter Physics Diatomic molecule Atomic and Molecular Physics and Optics
Zdroj:	Journal of Physics B: Atomic, Molecular and Optical Physics. 37:4101-4118
ISSN:	1361-6455 0953-4075
Popis:	A B-spline based configuration–interaction method for diatomic two-electron molecules has been developed and implemented. The molecular symmetry of the problem is fully accounted for by using the prolate-spheroidal coordinate system. The performance of the method is demonstrated in a number of test applications. This includes the calculation of the energies of the ground and excited states of H2 (even autoionizing doubly-excited states) as well as transition dipole moments. Furthermore, a partial photoionization cross-section for HeH+ was calculated. In all these cases a favourable comparison to the literature values is found. This indicates the broad applicability of the present approach.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d13140b4606003c0e06c08356db7d2c0 https://doi.org/10.1088/0953-4075/37/20/005 Zobrazit plný text záznamu