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Title:SIMULATING THE THZ-THZ-RAMAN SPECTRUM OF MOLECULES. APPLICATION TO BROMOFORM.
Author(s):Magdau, Ioan-Bogdan
Contributor(s):Miller III, Thomas F.; Blake, Geoffrey
Subject(s):Theory and Computation
Abstract:Recently developed two dimensional THz-THz-Raman (TTR) spectroscopy applied to liquids is an excellent tool for probing dynamics which takes place at room temperature and drives processes such as solvation, protein folding, and ion diffusion. The TTR spectrum packs rich information about the systems under study, such as the degree of anharmonicity and mechanical coupling of the low energy modes, and the nonlinearity of the dipole and polarizability surfaces. However, these properties are difficult to interpret, being convoluted into a three point correlation function. We develop a computational procedure based on Reduced Density Matrix (RDM) dynamics, which allows us to calculate the microscopic properties of a molecule by fitting to the experimental signal measured in the condensed phase. We apply RDM to liquid bromoform and we obtain parameters of the same order of magnitude with values computed ab initio. This paves the road to a more general protocol that could be extended to other molecules in order to measure and fit electric and mechanical molecular properties. These parameters could further be used to develop more reliable force fields for solvation liquids and biomolecules.
Issue Date:2019-06-17
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/104390
DOI:10.15278/isms.2019.MK10
Rights Information:Copyright 2019 Ioan-Bogdan Magdau
Date Available in IDEALS:2019-07-15
2020-01-25


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