Computer study of the water–ammonia clusters formation and their dielectric properties

doi:10.1088/1674-1056/22/7/073601

中国物理B ›› 2013, Vol. 22 ›› Issue (7): 73601-073601.doi: 10.1088/1674-1056/22/7/073601

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Computer study of the water–ammonia clusters formation and their dielectric properties

Alexander Galashev

Institute of Industrial Ecology, Ural Branch, Russian Academy of Sciences, Yekaterinburg 620990, Russia

收稿日期:2013-02-06 修回日期:2013-03-04 出版日期:2013-06-01 发布日期:2013-06-01

Computer study of the water–ammonia clusters formation and their dielectric properties

Alexander Galashev

Institute of Industrial Ecology, Ural Branch, Russian Academy of Sciences, Yekaterinburg 620990, Russia

Received:2013-02-06 Revised:2013-03-04 Online:2013-06-01 Published:2013-06-01
Contact: Alexander Galashev E-mail:galashev@ecko.uran.ru

摘要/Abstract

摘要： The absorption of one to six ammonia molecules by the (H₂O)₅₀ cluster is studied by the method of molecular dynamics under near-atmospheric conditions. The capture of NH₃ molecules by a water cluster produces an increase in the integrated intensity of IR absorbance, substantially decreases emission power in the frequency range of 0 ≤ ω ≤ 3500 cm^-1, and transforms a continuous reflectance spectrum into a banded one. Adsorption of ammonia molecules by water clusters greatly diminishes the number of electrons that are active with respect to electromagnetic radiation. The present results are also compared with the experimental findings wherever available.

关键词: ammonia, water cluster, infrared absorption spectra, molecular dynamics

Abstract: The absorption of one to six ammonia molecules by the (H₂O)₅₀ cluster is studied by the method of molecular dynamics under near-atmospheric conditions. The capture of NH₃ molecules by a water cluster produces an increase in the integrated intensity of IR absorbance, substantially decreases emission power in the frequency range of 0 ≤ ω ≤ 3500 cm^-1, and transforms a continuous reflectance spectrum into a banded one. Adsorption of ammonia molecules by water clusters greatly diminishes the number of electrons that are active with respect to electromagnetic radiation. The present results are also compared with the experimental findings wherever available.

Key words: ammonia, water cluster, infrared absorption spectra, molecular dynamics

中图分类号: (Spectroscopy and geometrical structure of clusters)

36.40.Mr

36.20.Ng (Vibrational and rotational structure, infrared and Raman spectra) 92.70.Cp (Atmosphere) 92.70.Er (Biogeochemical processes)

Alexander Galashev. Computer study of the water–ammonia clusters formation and their dielectric properties[J]. 中国物理B, 2013, 22(7): 73601-073601.

Alexander Galashev. Computer study of the water–ammonia clusters formation and their dielectric properties[J]. Chin. Phys. B, 2013, 22(7): 73601-073601.

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Computer study of the water–ammonia clusters formation and their dielectric properties

Computer study of the water–ammonia clusters formation and their dielectric properties

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