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Hydration of small anions: Calculations by the AM1 semiempirical method
Author(s) -
Davis Larry P.,
Burggraf Larry W.,
Storch Donn M.
Publication year - 1991
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.540120308
Subject(s) - chemistry , molecule , hydroxide , ion , standard enthalpy of formation , ab initio , hydride , molecular orbital , cluster (spacecraft) , halogen , computational chemistry , ab initio quantum chemistry methods , inorganic chemistry , hydrogen , organic chemistry , alkyl , computer science , programming language
The AM1 semiempirical molecular orbital method has been used to calculate successive heats of hydration of small anions, including hydride, hydroxide, and the halogen ions, for cluster sizes up to 11 water molecules surrounding the central anion. Heats of hydration agree with available experimental data to within a few kcal/mol. Structures, however, do not always agree well with available ab initio calculations on clusters with one or two water molecules. The results indicate that the AM1 semiempirical technique applied to finite‐sized clusters must be used with caution in understanding how hydration affects the chemical reactions of anions.