doi: 10.7763/IJAPM.2014.V4.245
Theoretical Study on Proton Transfer and Energetics in Ammonium Nitrate (NH<sub>4</sub>NO<sub>3</sub>)<sub>n</sub> Cluster System
Jo Takeuchi
,
- the Department of Electrical Engineering and Bioscience, School of Advanced Science and Engineering, Waseda University, Shinjuku, Tokyo 169-8555, Japan, and the first author is also with the Department of Human Science, Takachiho University, Suginami, Tokyo 168-8508, Japan
Abstract
We study the mechanism and energetics of proton transfer (PT) in ammonia-nitric acid systems by employing <em>ab initio</em> calculations. PT does not occur in the single ammonium nitrate unit (NH<span id="cke_bm_78S" style="display: none"> </span><sub>3</sub><span id="cke_bm_78E" style="display: none"> </span>–HNO<sub>3</sub>; monomer) without the application of an external electric field. In contrast, PT is energetically favorable in oligomers (NH<span id="cke_bm_90S" style="display: none"> </span><span id="cke_bm_87S" style="display: none"> </span><span id="cke_bm_85S" style="display: none"> </span><sub>4</sub><span id="cke_bm_90E" style="display: none"> </span><span id="cke_bm_87E" style="display: none"> </span><span id="cke_bm_85E" style="display: none"> </span>NO<span id="cke_bm_91S" style="display: none"> </span><span id="cke_bm_88S" style="display: none"> </span><sub>3</sub><span id="cke_bm_91E" style="display: none"> </span><span id="cke_bm_88E" style="display: none"> </span>)<span id="cke_bm_92S" style="display: none"> </span><sub>n=2~8</sub><span id="cke_bm_92E" style="display: none"> </span> du<span id="cke_bm_89E" style="display: none"> </span>e to the internal polarization - resulting in the a<span id="cke_bm_86E" style="display: none"> </span><span id="cke_bm_79E" style="display: none"> </span>mmonium and nitrate ions, NH<span id="cke_bm_93S" style="display: none"> </span><sub>4</sub><span id="cke_bm_93E" style="display: none"> </span> +···NO<sub>3</sub> –. Additionally, we study th<span id="cke_bm_94E" style="display: none"> </span>e energetics of ammonium nitrate oligomerization using simple energy decomposition. The classical electrostatic interaction plays a principal role in the studied oligomerization, whereas the charge transfer interaction is not significant. Consequently, PT in the ammonium nitrate oligomer system enhances the internal electrostatic interaction, resulting in an ionic form with remarkable stability even in the gas phase.
Keywords
- Ab initio calculation
- ammonium nitrate oligomers
- energetic stabilization
- proton transfer
How to Cite
Jo Takeuchi and Kyozaburo Takeda, "Theoretical Study on Proton Transfer and Energetics in Ammonium Nitrate (NH<sub>4</sub>NO<sub>3</sub>)<sub>n</sub> Cluster System," International Journal of Applied Physics and Mathematics, vol. 4, no. 1, pp. 5-8, 2014. https://doi.org/ 10.7763/IJAPM.2014.V4.245
Copyright & License
Copyright © 2014 by the authors. This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).