• Spectroscopy and Spectral Analysis
  • Vol. 35, Issue 2, 466 (2015)
Yuan-peng ZHANG1、*, Hai-tao WANG1, Lin ZHANG1, Liu YANG1, Xiao-di GUO1, Yun BAI1, and Hao SUN2
Author Affiliations
  • 1[in Chinese]
  • 2[in Chinese]
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    DOI: 10.3964/j.issn.1000-0593(2015)02-0466-04 Cite this Article
    ZHANG Yuan-peng, WANG Hai-tao, ZHANG Lin, YANG Liu, GUO Xiao-di, BAI Yun, SUN Hao. Measurements of IR Absorption Across Section and Spectrum Simulation of Lewisite[J]. Spectroscopy and Spectral Analysis, 2015, 35(2): 466 Copy Citation Text show less

    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.