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College of Arts and Sciences


Chemistry and Biochemistry Seminar

Friday, November 17, 2017 - 4:00pm

Location: Jones PSC, Room 006

Speaker: Dr. Pierre-Nicholas Roy, Department of Chemistry, University of Waterloo, Ontario Canada

Topic: Quantum Dynamics of Confined Molecules

Abstract: Molecular assemblies are often described using classical concepts and simulated using Newtonian dynamics or Classical Monte Carlo methods. At low temperatures, this classical description fails to capture the nature of the dynamics of molecules, and a quantum descrip­tion is required in order to explain and predict the outcome of experiments. In this context, the Feynman path integral formulation of quantum mechanics is a very powerful tool that is amenable to large-scale simulations. We will show how path integral simulations can be used to predict the prop­erties of molecular rotors trapped in superfluid helium and hydrogen clusters. We will show that microscopic Andronikashvili experi­ments can be viewed as a measurement of superfluidity in a quantum mechanical frame of reference. We will also show that path integral ground state simulations can be used to predict the Raman spectra of parahydrogen clusters and solids. We will present ongoing work on the simulation of molecular rotors confined in endohedral fullerene materials such as H2O@C60. The questions we will address include symmetry breaking, spin conversion, the nature of dipole correla­tions and dielectric response, and entanglement measures.

Sponsored by the College of Arts and Sciences and the Department of Chemistry and Biochemistry 


PDF icon Chemistry Lecture, November 17, 2017