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B‐spline one‐center method for molecular Hartree–Fock calculations
Author(s) -
Hu ShiLin,
Zhao ZengXiu,
Shi TingYun
Publication year - 2013
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24582
Subject(s) - diatomic molecule , wave function , atomic physics , hartree–fock method , basis function , bound state , ionization , physics , center (category theory) , electron , chemistry , quantum mechanics , molecule , ion , crystallography
We introduce one‐center method in spherical coordinates to carry out Hartree–Fock calculations. Both the radial wave function and the angular wave function are expanded by B‐splines to deal with electron‐nucleus cusps, which results in the improved convergence for several typical closed‐shell diatomic molecules with moderate basis numbers. B‐splines could represent both the bound state and continuum state wave functions properly, and the present approach has been applied to investigate the ionization dynamics for H 2 in the intense laser field adopting single‐active‐electron model. © 2013 Wiley Periodicals, Inc.