We will present our recent theoretical work on nonlinear vibrational spectroscopy of aqueous surfaces and interfaces using a combination of techniques involving molecular dynamics simulations, quantum chemical calculations and theories of nonlinear vibrational spectroscopy. The calculations are based on use of spectral maps for various quantities that are obtained from quantum chemical calculations considering electric field as the primary order parameter. Specifically, we will present calculations of one-dimensional and two-dimensional vibrational sum frequency generation (1D-VSFG and 2D-VSFG) spectroscopy of aqueous surfaces and interfaces of different kinds [1-3]. The results of various dynamical features of the 2D-VSFG spectra will be connected to various underlying dynamical modes of the hydrogen-bonded and non-hydrogen-bonded OH groups of surface and interfacial water [3]. Some preliminary results will also be discussed using machine learning methods where, in addition to electric field, other structural descriptors are also considered for obtaining the spectral maps [4].
References:
1.B. Das and A. Chandra, Phys. Chem. Chem. Phys. 24 , 7374-7386 (2022).
2.B. Das and A. Chandra, ChemPhysChem 24, e202200604 (2022).
3.R. Malik, Abhilash Chandra, B. Das and A. Chandra, J. Phys. Chem. B 127, 10880-10895 (2023).
4.S. Poddar, R. Malik, B. Das and A. Chandra, to be published.

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