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Structures, binding energies, temperature effects, infrared spectroscopy of [ Mg ( NH 3 ) n = 1−10 ] + clusters from DFT and MP2 investigations
Author(s) -
Hattab Awatef,
Dhaouadi Zoubeida,
Malloum Alhadji,
Fifen Jean Jules,
Lahmar Souad,
Russo Nino,
Sicilia Emilia
Publication year - 2019
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.25825
Subject(s) - chemistry , solvation , binding energy , infrared spectroscopy , spectroscopy , solvation shell , molecule , crystallography , infrared , computational chemistry , atomic physics , physics , organic chemistry , quantum mechanics , optics
The possible isomers of [ Mg ( NH 3 ) 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.