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231225s2019 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25825
|2 doi
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|a pubmed25n0984.xml
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|a eng
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|a Hattab, Awatef
|e verfasserin
|4 aut
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|a Structures, binding energies, temperature effects, infrared spectroscopy of [Mg(NH3 )n = 1-10 ]+ clusters from DFT and MP2 investigations
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|c 2019
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 15.05.2020
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|a Date Revised 15.05.2020
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2019 Wiley Periodicals, Inc.
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|a The possible isomers of [Mg(NH3 )n = 1 - 10 ]+ clusters have been investigated using both M06-2X/6-31++G(d,p) and MP2/6-31++G(d,p) levels of theory. The isomeric distribution for each n size has been studied as a function of temperatures ranging from 25 to 400 K. To the best of our knowledge, for clusters size n > 6, this is the first theoretical study available in the literature. From the calculated values in the considered clusters and using a fitting procedure, we have evaluated the binding energies (-14.0 kcal/mol), clustering energies (-10.1 kcal/mol), clustering free energies (-2.8 kcal/mol), and clustering enthalpies (-10.3 kcal/mol). On the basis of our structural and infrared (IR) spectroscopy outcomes, we find that the first solvation shell can hold up to six ammonia molecules. © 2019 Wiley Periodicals, Inc
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a ammonia
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|a binding energies
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|a cluster's
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|a solvated magnesium ion
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|a structures
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|a temperature dependence
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|a Dhaouadi, Zoubeida
|e verfasserin
|4 aut
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|a Malloum, Alhadji
|e verfasserin
|4 aut
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|a Fifen, Jean Jules
|e verfasserin
|4 aut
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|a Lahmar, Souad
|e verfasserin
|4 aut
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|a Russo, Nino
|e verfasserin
|4 aut
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|a Sicilia, Emilia
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 40(2019), 18 vom: 05. Juli, Seite 1707-1717
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:40
|g year:2019
|g number:18
|g day:05
|g month:07
|g pages:1707-1717
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|u http://dx.doi.org/10.1002/jcc.25825
|3 Volltext
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