In this work, we reported structures and relative stabilities of the neutral ammonia eicosamer at the APFD/6-31++g(d,p) level of theory. Furthermore, we have examined the temperature dependence isomer distribution and reported the relative population of the ammonia eicosamer for temperatures ranging from 20 to 400 K. Moreover, a theoretical infrared (IR) spectroscopic study is performed to confirm our results. As a result, several stable structures have been identified as isomers of the ammonia eicosamer. The most stable structure is a cage-like isomer with two central solvated ammonia molecules. It is found that cage-like isomers with central solvated ammonia molecules are more stable than other types of structures. Besides, two fused tetrameric cyclic structures belonging to the C2 symmetry point group are also located. Moreover, other reported isomers exhibit an amorphous behavior with no definite symmetry. When considering the temperature dependence isomer distribution, we found that only cage-like isomers contribute to the population of the ammonia eicosamer. The most stable isomer dominates the population of the cluster for all the investigated temperatures. Our analysis shows that only the IR spectra of isomers that contribute to the relative population have their peaks in agreement with the experiment. This agreement could be an indication of the reliability of our proposed structures of the ammonia eicosamer and their relative stability.
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14 July 2018
Research Article|
July 12 2018
Structures and spectroscopy of the ammonia eicosamer, (NH3)n=20
Alhadji Malloum
;
Alhadji Malloum
a)
1
Faculty of Science, Department of Physics, University of Ngaoundere
, P.O. Box 454, Ngaoundere, Cameroon
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Jean Jules Fifen
;
Jean Jules Fifen
b)
1
Faculty of Science, Department of Physics, University of Ngaoundere
, P.O. Box 454, Ngaoundere, Cameroon
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Jeanet Conradie
Jeanet Conradie
2
Department of Chemistry, University of the Free State
, P.O. Box 339, Bloemfontein 9300, South Africa
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Alhadji Malloum
1,a)
Jean Jules Fifen
1,b)
Jeanet Conradie
2
1
Faculty of Science, Department of Physics, University of Ngaoundere
, P.O. Box 454, Ngaoundere, Cameroon
2
Department of Chemistry, University of the Free State
, P.O. Box 339, Bloemfontein 9300, South Africa
a)
E-mail: [email protected]. Tel.: 00237 695 15 10 56.
b)
E-mail: [email protected]. Tel.: 00237 675 21 61 39.
J. Chem. Phys. 149, 024304 (2018)
Article history
Received:
March 30 2018
Accepted:
June 26 2018
Citation
Alhadji Malloum, Jean Jules Fifen, Jeanet Conradie; Structures and spectroscopy of the ammonia eicosamer, (NH3)n=20. J. Chem. Phys. 14 July 2018; 149 (2): 024304. https://doi.org/10.1063/1.5031790
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