Structure and spectroscopic aspects of water‐halide ion clusters: A study based on a conjunction of stochastic and quantum chemical methods | Zendy

Neogi Soumya Ganguly | Zendy; Chaudhury Pinaki | Zendy

Premium

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.

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research