Restricted basis functions for H       2    +     with use of overlap integrals of Slater‐type orbitals | Zendy

Jones Herbert W. | Zendy; Etemadi Babak | Zendy; Brown Franklin B. | Zendy

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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.

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