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Herman Siagian
Physics Education Department, Faculty of Mathematics and Natural Sciences, State University of Yogyakarta, Karangmalang, Depok, Yogyakarta 55283
Chemical Engineering, Chemistry & Bioengineering Chemistry

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AB INITIO STUDY OF AMMONIA CLUSTERS: (NH3)n (n = 2-6) Herudi Kandau; Hanggara Sudrajat; Andreas Napitupulu; Syahrul Khairi; Zaky Al-Fatony; Herman Siagian
Indonesian Journal of Chemistry Vol 8, No 3 (2008)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (1593.161 KB) | DOI: 10.22146/ijc.21595

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)n linear clusters are seen to be chemically softer than the corresponding cyclic ones.
Co-Authors Andreas Napitupulu Hanggara Sudrajat Herudi Kandau Syahrul Khairi Zaky Al-Fatony