Classical, Semiclassical, and Quantum Modeling of Nonlinear Vibrational Spectroscopy of Biomolecular and Liquid Phase Systems

Cornell University, Ithaca NY

Investigators

Abstract

Prof. Roger Loring of Cornell University is supported by an award from the Theoretical and Computational Chemistry program for the development of theoretical methods for the computation of various observables in nonlinear spectroscopy of condensed phase systems. The research focuses on determining the extent to which quantum effects are important in the nonlinear vibrational response of these systems. Two parts of the research are being carried out: (1) an investigation of generic models such as low-dimensional systems of coupled anharmonic oscillators for which exact solutions can be found; and (2) further development of the PI's prior work on the use of the Herman-Kluk propagator for semiclassical approximation. The latter project includes molecular dynamics simulations and is being carried out in collaboration with an experimental group led by Prof. Michael Fayer of Stanford University. The work is having a broader impact on the understanding of liquids and biomolecular systems.