Computer simulation study of the cluster destruction of stratospheric ozone by bromine

doi:10.1088/1674-1056/21/11/113602

中国物理B ›› 2012, Vol. 21 ›› Issue (11): 113602-113602.doi: 10.1088/1674-1056/21/11/113602

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Computer simulation study of the cluster destruction of stratospheric ozone by bromine

A. E. Galashev, O. R. Rakhmanova

Institute of Industrial Ecology, Ural Branch, Russian Academy of Sciences 620990, S. Kovalevskaya Str., 20, Yekaterinburg, Russia

收稿日期:2012-05-12 出版日期:2012-10-01 发布日期:2012-10-01
基金资助:
Project supported by the Russian Foundation of Basic Research (Grant No. 08-08-00136-a).

Computer simulation study of the cluster destruction of stratospheric ozone by bromine

A. E. Galashev, O. R. Rakhmanova

Institute of Industrial Ecology, Ural Branch, Russian Academy of Sciences 620990, S. Kovalevskaya Str., 20, Yekaterinburg, Russia

Received:2012-05-12 Online:2012-10-01 Published:2012-10-01
Contact: A. E. Galashev E-mail:galashev@ecko.uran.ru
Supported by:
Project supported by the Russian Foundation of Basic Research (Grant No. 08-08-00136-a).

摘要/Abstract

摘要： The interaction of (Br^-)_i(H₂O)_50-i, 0 ≤ i ≤ 6 clusters with oxygen and ozone molecules is investigated by the method of molecular dynamics simulation. The ozone molecules as well as the bromine ions do not leave the cluster during the calculation of 25 ps. The ability of the cluster containing molecular oxygen to absorb the infrared (IR) radiation is reduced in the frequency range of 0 ≤ ω ≤ 3500 cm^-1 when the number of the bromine ions in the cluster grows. The intensity of the Raman spectrum is not changed significantly when the Br^- ions are added to the ozone-containing system. The power of the emitted IR radiation is increased when the number of the bromine ions grows in the oxygen-containing system. The data obtained in this study on the IR and the Raman spectra of the water clusters that contain ozone, oxygen, and Br^- can be used to develop an investigation of the mechanisms of ozone depletion.

关键词: bromine ion, water cluster, ozone, infrared and Raman spectra

Abstract: The interaction of (Br^-)_i(H₂O)_50-i, 0 ≤ i ≤ 6 clusters with oxygen and ozone molecules is investigated by the method of molecular dynamics simulation. The ozone molecules as well as the bromine ions do not leave the cluster during the calculation of 25 ps. The ability of the cluster containing molecular oxygen to absorb the infrared (IR) radiation is reduced in the frequency range of 0 ≤ ω ≤ 3500 cm^-1 when the number of the bromine ions in the cluster grows. The intensity of the Raman spectrum is not changed significantly when the Br^- ions are added to the ozone-containing system. The power of the emitted IR radiation is increased when the number of the bromine ions grows in the oxygen-containing system. The data obtained in this study on the IR and the Raman spectra of the water clusters that contain ozone, oxygen, and Br^- can be used to develop an investigation of the mechanisms of ozone depletion.

Key words: bromine ion, water cluster, ozone, infrared and Raman spectra

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)

A. E. Galashev, O. R. Rakhmanova . Computer simulation study of the cluster destruction of stratospheric ozone by bromine[J]. 中国物理B, 2012, 21(11): 113602-113602.

A. E. Galashev, O. R. Rakhmanova. Computer simulation study of the cluster destruction of stratospheric ozone by bromine[J]. Chin. Phys. B, 2012, 21(11): 113602-113602.

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Computer simulation study of the cluster destruction of stratospheric ozone by bromine

Computer simulation study of the cluster destruction of stratospheric ozone by bromine

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