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Simplified SCF calculations for sigma‐bonded systems IV: Hydrogen bonding among second row atoms
Author(s) -
Cantril Jerry M.,
Pohl Herbert A.
Publication year - 2009
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.560050718
Subject(s) - atomic orbital , hamiltonian (control theory) , chemistry , hydrogen , atomic physics , hydrogen bond , electron , molecular orbital , computational chemistry , sigma , physics , quantum mechanics , molecule , mathematics , mathematical optimization , organic chemistry
Abstract Hydrogen bonding is examined among the various more electronegative atoms (N, O, F) using molecular orbital theory. The method employed focuses attention on the four bonding electrons. It uses a limited Hamiltonian paired with a restricted domain of atomic orbitals solved variationally with various integral approximations (RDAO‐1 procedure). Hydrogen bonding energies, distances, and force constants are readily obtained which are in good agreement with experimental values where available.