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Matthew Sundling
Chemistry
I am a graduate student in the Chemistry Department. Under the guidance of Professors Saroj Nayak in Physics and Curt Breneman in Chemistry, I have predicted vibration modes of molecules in the terahertz range (THz, 700 cm-1 – 50 cm-1) using first principle modeling.
Specifically I examine vibrational properties of chemicals that have vibrational modes corresponding to the near and far infrared (IR) spectrum. This study is to learn how computational methods behave for the far-IR and THz spectra, in particular how solvation models for various solvents affect these methods. Through a comparison of calculated peaks to experimental data, ab initio methods can tell us much about the structural and vibrational properties of the system of study. Furthermore, by analyzing discrepancies between the calculation and experiment, we can appraise the effectiveness of ab initio methods and the approximations therein. Through this process, we can develop new techniques for applying ab initio methods and begin to predict when these new techniques will be necessary.
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