Theory of coherent two-dimensional vibrational spectroscopy

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Title
Theory of coherent two-dimensional vibrational spectroscopy
Author(s)
Jansen, Thomas la Cour; Saito, Shinji; Jonggu Jeon; Minhaeng Cho
Publication Date
2019-03
Journal
JOURNAL OF CHEMICAL PHYSICS, v.150, no.10, pp.100901 -
Publisher
AMER INST PHYSICS
Abstract
Two-dimensional (2D) vibrational spectroscopy has emerged as one of the most important experimental techniques useful to study the molecular structure and dynamics in condensed phases. Theory and computation have also played essential and integral roles in its development through the nonlinear optical response theory and computational methods such as molecular dynamics (MD) simulations and electronic structure calculations. In this article, we present the fundamental theory of coherent 2D vibrational spectroscopy and describe computational approaches to simulate the 2D vibrational spectra. The classical approximation to the quantum mechanical nonlinear response function is invoked from the outset. It is shown that the third-order response function can be evaluated in that classical limit by using equilibrium or non-equilibrium MD simulation trajectories. Another simulation method is based on the assumptions that the molecular vibrations can still be described quantum mechanically and that the relevant molecular response functions are evaluated by the numerical integration of the Schrodinger equation. A few application examples are presented to help the researchers in this and related areas to understand the fundamental principles and to use these methods for their studies with 2D vibrational spectroscopic techniques. In summary, this exposition provides an overview of current theoretical efforts to understand the 2D vibrational spectra and an outlook for future developments. c.Published under license by AIP Publishing.
URI
https://pr.ibs.re.kr/handle/8788114/6180
ISSN
0021-9606
Appears in Collections:
Center for Molecular Spectroscopy and Dynamics(분자 분광학 및 동력학 연구단) > Journal Papers (저널논문)
Files in This Item:
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