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Restricted basis functions for H 2 + with use of overlap integrals of Slater‐type orbitals
Author(s) -
Jones Herbert W.,
Etemadi Babak,
Brown Franklin B.
Publication year - 1992
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.560440823
Subject(s) - linear combination of atomic orbitals , slater type orbital , atomic orbital , basis set , complete active space , molecular orbital , cubic harmonic , convergence (economics) , valence bond theory , basis (linear algebra) , molecular orbital theory , sto ng basis sets , quantum mechanics , computational chemistry , chemistry , physics , molecule , mathematics , geometry , economics , economic growth , electron
The Löwdin α‐function method, augmented by the computer‐generated C matrix, is applied to the H 2 +molecule. A LCAO (linear combination of atomic orbitals) method is employed using several s ‐orbitals with equal screening constants. Precautions are taken to avoid cancellation errors, thereby achieving convergence with increasingly higher orbitals. © 1992 John Wiley & Sons, Inc.