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Treatment of hydrogen bonding in SINDO1
Author(s) -
Jug Karl,
Geudtner Gerald
Publication year - 1993
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540140603
Subject(s) - hydrogen bond , atomic orbital , hydrogen , chemistry , exponent , binding energy , computational chemistry , molecular orbital , crystallography , atomic physics , molecule , physics , quantum mechanics , organic chemistry , electron , linguistics , philosophy
For the treatment of hydrogen bonding in SINDO1, 2 p orbitals are introduced on hydrogen. The optimization of the orbital exponent together with the generation of approximate formulas for the core attraction integrals is sufficient to obtain good geometries and binding energies in hydrogen bonded systems. The method is applied to the dimers (H 2 O) 2 , (NH 3 ) 2 , (HF) 2 , (HCOOH) 2 , (HCN) 2 , (H 2 S) 2 , and (HCI) 2 , mixed dimers NH 3 · H 2 O and H 2 O · HCN, and cyclic polymers (HF) n ( n = 3, 4, 6). © 1993 John Wiley & Sons, Inc.