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Accurate local‐space treatment of hydrogen bonding in large systems
Author(s) -
Kirtman Bernard,
Demelo Celso P.
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.560290519
Subject(s) - valence (chemistry) , atomic orbital , space (punctuation) , electronic structure , chemistry , polarization (electrochemistry) , atomic physics , molecular physics , quantum mechanics , computational chemistry , physics , electron , philosophy , linguistics
Tests of the local‐space approximation for electronic structure are carried out on a variety of hydrogenbonded systems. Regardless of size they are all found to be well localized in the sense of this approximation. For a local space defined by the valence atomic orbitals on XH ··· Y, one obtains a bond energy within 6% of the “exact” full‐space value. The potential energy surface and the electronic charge distribution are also accurately determined. In contrast with cluster models the local‐space approximation satisfactorily accounts for long‐range electrostatic and polarization effects.