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Cover Image, Volume 39, Issue 23
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25642
Subject(s) - maxima and minima , cover (algebra) , computer science , citation , path (computing) , ionic bonding , ion , dissociation (chemistry) , solvation , chemistry , combinatorics , information retrieval , physics , crystallography , mathematics , world wide web , quantum mechanics , mechanical engineering , mathematical analysis , engineering , programming language
Mechanisms of the ionic dissociation of NaCl → Na + Cl − induced by water solvation are very complicated even in small clusters. On page 1835, Toshiyuki Takayanagi and colleagues perform reaction path searches for the potential energy surface of the NaCl·(H 2 O) 6 cluster, where a large number of low‐lying minima, transition states connecting minima, and their associated intrinsic reaction coordinates are extensively explored. The obtained information provides detailed atomic‐level pictures for the transformation between contact ion‐pair and solvent separated ion‐pair structures. (DOI: 10.1002/jcc.25227 )