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
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.
张远鹏1，汪海涛1*，张 琳1，杨 柳1，郭潇迪1，白 云1，孙 昊2 . 路易氏剂红外吸收截面积的测定与光谱模拟 [J]. 光谱学与光谱分析, 2015, 35(02): 466-469.
ZHANG Yuan-peng1, WANG Hai-tao1*, ZHANG Lin1, YANG Liu1, GUO Xiao-di1, BAI Yun1, SUN Hao2 . Measurements of IR Absorption Across Section and Spectrum Simulation of Lewisite . SPECTROSCOPY AND SPECTRAL ANALYSIS, 2015, 35(02): 466-469.
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