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Updated: Aug 21, 2026

A Novel Technique for Raman Analysis of Highly Radioactive Samples Using Any Standard Micro-Raman Spectrometer
Published on: April 12, 2017
Vibrational frequencies and structural determination of trimethylarsine oxide
James O Jensen1, Janet L Jensen
1US Army Edgewood Chemical and Biological Center AMSRD-ECB-RT, Aberdeen Proving Ground, MD 21010-5424, USA. jim.jensen@us.army.mil
Abstract:
The normal mode frequencies and corresponding vibrational assignments of trimethylarsine oxide are examined theoretically using the Gaussian 98 set of quantum chemistry codes. All normal modes were successfully assigned to one of eight types of motion (As-C stretch, As=O stretch, C-H stretch, C-As-C bend, As=O bend, H-C-H bend, CH3 wag, and CH3 twist) utilizing the C3v symmetry of the molecule. Calculations were performed at the Hartree-Fock, DFT(B3LYP), and MP2 levels of theory using the standard 6-311G** basis. Calculated infrared intensities and Raman activities are reported.
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