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A Scheme for Ultrasensitive Detection of Molecules with Vibrational Spectroscopy in Combination with Signal Processing

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Figure

Figure 1. The molecular structure of the A232 nerve agent. Atom color scheme: C – brown, H – pink, N – blue, O – red, P –violet, F - green
Figure 2. IR spectra of the A232 molecule computed with different levels of theory. Spectra are Gaussian broadened by 1 cm-1 (Gaussian width)
Figure 3. The IR spectrum of A232 computed at the B3LYP/6-311+g(2d,2p) level and summed with white noise of amplitudes (clockwise from top left) 0, 500, 1000, and 1500
Figure 4. The correlation function of the reference spectrum (anharmonic spectrum computed with B3LYP/6-311+g(2d,2p)) with spectra computed at different levels of theory, using the full spectral range 0 – 4,000 cm-1
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