Simulating the THz-THz-Raman spectrum of molecules. Application to bromoform

Magdau, Ioan-Bogdan

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https://hdl.handle.net/2142/104390 Copy

Description

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

Issue Date

2019-06-17

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/104390

DOI

https://doi.org/10.15278/isms.2019.MK10

Copyright and License Information

Copyright 2019 Ioan-Bogdan Magdau

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