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Structure and spectroscopic aspects of water‐halide ion clusters: A study based on a conjunction of stochastic and quantum chemical methods
Author(s) -
Neogi Soumya Ganguly,
Chaudhury Pinaki
Publication year - 2012
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.23156
Subject(s) - halide , conjunction (astronomy) , ion , density functional theory , quantum chemical , quantum , infrared , chemistry , quantum chemistry , population , computational chemistry , chemical physics , molecule , physics , optics , quantum mechanics , inorganic chemistry , organic chemistry , supramolecular chemistry , demography , astronomy , sociology
In this article, we propose a stochastic search based method, namely genetic algorithm in conjunction with density functional theory to evaluate structures of water‐halide microclusters, with the halide ion being Cl − , Br − , and I − . Once the structures are established, we evaluate the infrared spectroscopic modes, vertical detachment energies and natural population analysis based charges. We compare our results with available experimental and theoretical results. © 2012 Wiley Periodicals, Inc.