Vibrational spectrum - PowerPoint PPT Presentation

COMPUTATIONAL METHODS : 1. MOLECULAR MECHANICS (to explore the potential energy surface) 2. DENSITY FUNCTIONAL THEORY, D

INTERPRETATION STRATEGY. GOAL: a quantitative interpretation of the vibrational spectra (IR and Raman) i.e. the assignment of the whole spectrum to the respective normal modes of vibration:. THEORETICAL APPROACH NORMAL COORDINATE ANALYSIS (Wilson GF method): Input: 1. Geometry (G matrix)

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The McCunn Lab

The McCunn Lab. How matrix-isolation FTIR works. We use a technique called matrix isolation to trap molecules in a frozen matrix of argon atoms . FTIR spectroscopy measures the vibrational spectrum of the trapped molecules, which allows us to deduce their structure.

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Ordered local modes

Symmetry breaking dynamical pattern in the high temperature vibrational spectrum of NaI Albert J. Sievers, Cornell University, DMR 0906491.

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