AB INITIO STUDY OF AMMONIA CLUSTERS: (NH3)n (n = 2-6)

https://doi.org/10.22146/ijc.21595

Herudi Kandau(1), Hanggara Sudrajat(2*), Andreas Napitupulu(3), Syahrul Khairi(4), Zaky Al-Fatony(5), Herman Siagian(6)

(1) Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara Yogyakarta 55281
(2) Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281
(3) Department of Physical Engineering, Faculty of Engineering, Universitas Gadjah Mada, Jl. Grafika No. 2 Yogyakarta 55281
(4) Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281
(5) Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281
(6) Physics Education Department, Faculty of Mathematics and Natural Sciences, State University of Yogyakarta, Karangmalang, Depok, Yogyakarta 55283
(*) Corresponding Author

Abstract


Hydrogen bonded neutral clusters of ammonia, (NH3)n (n = 2-6), have been theoretically investigated employing the D95++(d,p) (and wherever necessary, higher) basis sets at the Hartree-Fock (HF) level as well as with second-order Møller-Plesset (MP2) perturbation theory. While the ammonia trimer and tetramer exhibit perfect molecular symmetries and are nonpolar, the pentamer and hexamer both optimize with slight deviations from perfect symmetries and are seen to posses marginal, but nonzero dipole moments. The (NH3)nlinear clusters are seen to be chemically softer than the corresponding cyclic ones.

 

Keywords: ab initio calculation, ammonia clusters, Hartree-Fock, Møller-Plesset

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DOI: https://doi.org/10.22146/ijc.21595

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Indonesian Journal of Chemisty (ISSN 1411-9420 / 2460-1578) - Chemistry Department, Universitas Gadjah Mada, Indonesia.

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