Spectroscopy and Spectral Analysis, Volume. 35, Issue 2, 466(2015)
Measurements of IR Absorption Across Section and Spectrum Simulation of Lewisite
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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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
Received: Jan. 20, 2014
Accepted: --
Published Online: Feb. 15, 2015
The Author Email: Yuan-peng ZHANG (zyuanp@mail.ustc.edu.cn)