Metadata of CSIR Papers
View Archive Info| Field | Value | |
| Creator |
Sen, A
Ganguly, B |
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| Subject |
Chemistry
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| Description |
This work answers an unsolved question that consists of determining the least number of water molecules necessary to separate a potassium chloride molecule. The answer based on accurate quantum chemical calculations suggests that tetramers are the smallest clusters necessary to dissociate KCl molecules. The study was made with Moller-Plesset second-order perturbation theory modified with the cluster theory having single, double, and perturbative triple excitations. With this extensive study, the dissociation of KCl molecule in different water clusters was evaluated. The calculated results show that four water molecules stabilize a solvent separated K(+)/Cl(-) ion-pair in prismatic structure and with six water molecules further dissociation was observed. Attenuated total reflection infrared spectroscopy of KCl dissolved in water establishes that clusters are made of closely bound ions with a mean of five water molecules per ion-pair [K(+)(H(2)O)(5)Cl(-)]. (Max and Chapados, Appl Spectrosc 1999, 53, 1601; Max and Chapados, J Chem Phys 2001, 115, 2664.) The calculated results tend to support that five water molecules leads toward the formation of contact ion-pair. The structures, energies, and infrared spectra of KCl molecules in different water clusters are also discussed. (C) 2010 Wiley Periodicals, Inc. J Comput Chem 31: 2948-2954, 2010
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| Publisher |
JOHN WILEY & SONS INCHOBOKEN111 RIVER ST, HOBOKEN, NJ 07030 USA
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| Date |
2011-09-20T12:03:06Z
2011-09-20T12:03:06Z 2010 |
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| Type |
Article
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| Identifier |
JOURNAL OF COMPUTATIONAL CHEMISTRY
0192-8651 http://hdl.handle.net/123456789/12172 |
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| Language |
English
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