| 光谱学与光谱分析 |
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| Measurements of IR Absorption Across Section and Spectrum Simulation of Lewisite |
| ZHANG Yuan-peng1, WANG Hai-tao1*, ZHANG Lin1, YANG Liu1, GUO Xiao-di1, BAI Yun1, SUN Hao2 |
1. State Key Laboratory of NBC Protection for Civilian, Beijing 102205, China
2. Faculty of Chemistry, Northeast Normal University, Changchun 130024, China |
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Abstract The vapor infrared transmission spectra of varied concentration of lewisite-1 were measured by a long-path FT-IR spectrometer, and its characteristic frequencies are 814, 930, 1 563 cm-1; their infrared absorption cross section (σ) were determined using Beer-Lambert law. The corresponding σ values are 3.89±0.01, 1.43±0.06, 4.47±0.05(×10-20 cm2·molecule-1). Two little teeny peaks, 1 158, 1 288 cm-1 were found in the measured spectra. Density Functional Theory (DFT) was applied to calculated the infrared spectra of lewisite-1, -2, -3 on a b3lyp/6-311+g(d,p) level by Gauss09 package. The vibration modes were assigned by Gaussview5.08. The calculated spectra and experimental spectra are in good agreement with each other in 600～1 600 cm-1 range, for the Person’s r is 0.999 1. The calculated spectra also showed three characteristic frequencies (293, 360, 374 cm-1) related to As atom. 0.977 was a scaling factor we determined for lewisite-1 through least-square error and its performance to scale lewisite-1, -2, -3 was acceptable. The results of this work are useful for monitoring environmental atmospheric concentrations of lewisite.
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Received: 2014-01-20
Accepted: 2014-04-01
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Corresponding Authors:
WANG Hai-tao
E-mail: dr.wanghaitao@gmail.com
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