Quantum molecular dynamic of molecules embedded in complex environments
Dr. Pierre Nicholas Roy
Thursday, October 30, 2014
EIT-2053 (Main Link Room)
Abstract: We will present approaches for the theoretical study of molecular dynamics in complex environments such as superfluid clusters and nano cages. We will mostly focus on path integral simulation techniques and will consider both atomic and molecular bosons as the constituent of the superfluid. We will show that the superfluid response to the rotational dynamics of a molecule can be used to explain microwave and infrared spectroscopic experiments [1,2]. We will discuss the challenges associated with different types of rigid tops . Results will be presented for the case of asymmetric top molecules trapped in parahydrogen clusters and the idea of a genuine probe of superfluid response will be introduced [4,5]. Recent results for quantum rotors trapped in water cages will be discussed. A perspective on future challenges including the study of quantum dynamics in flexible polyatomic molecules will be presented.