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Accurate SCF computations on hydrogen bonds: Role of polarization functions on the bridge hydrogen atom
Author(s) -
Seel M.,
Del Re G.
Publication year - 1986
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.560300408
Subject(s) - polarization (electrochemistry) , chemistry , computation , hydrogen , basis function , hydrogen atom , hartree–fock method , basis (linear algebra) , atomic physics , hydrogen bond , proton , computational chemistry , molecular physics , molecule , physics , quantum mechanics , mathematics , geometry , algorithm , group (periodic table) , organic chemistry
For Hartree–Fock calculations, the limited basis 6–31G (*) , with p functions on the bridge proton as the only polarization functions, is shown to be better balanced than the larger 6–31G* basis with d polarization functions on the heavy atoms and is therefore, a more suitable basis for the Hartree–Fock description of hydrogen bonds in large systems.