Structural flexibility of the sulfur mustard molecule at finite temperature from Car-Parrinello molecular dynamics simulations
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- 作者：Joanna Lacha ; Jakub Goclonb ; Pawel Rodziewiczc ; pawel.rodziewicz@fau.de" class="auth_mail" title="E-mail the corresponding author
- 关键词：Sulfur mustard ; Mustard gas ; Bis(2-chloroethyl) sulfide ; Yperite ; S-LOST ; Car&ndash ; Parrinello molecular dynamics ; Density functional theory ; IR spectrum
- 刊名：Journal of Hazardous Materials
- 出版年：2016
- 出版时间：5 April 2016
- 年：2016
- 卷：306
- 期：Complete
- 页码：269-277
- 全文大小：1813 K
文摘
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Full conformational analysis of sulfur mustard (SM) molecule in the gas phase.
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Structural rearrangements between SM conformers from by CP-MD simulations.
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Stability of the SM conformers and their lifetime at the finite temperature.
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Anharmonic IR spectrum of SM is derived on-the-fly from the CP-MD simulation.