Development and application of Quantum wavepacket ab initio molecular dynamics for study of vibrational properties in hydrogen bonded systems

Indiana University, Bloomington IN

Investigators

Abstract

Srinivasan Iyengar of Indiana University is supported by an award from the Theoretical and Computational Chemistry program for work to develop a combination quantum wavepacket molecular dynamics technique for the simulation of vibrational events in hydrogen bonded systems. The system Iyengar is developing is known as the quantum wavepacket ab initio molecular dynamics, or QWAIMD, method and is being applied to the study of vibrational properties of hydrogen bonded clusters. One of the most challenging issues in modern theoretical chemistry is determining the proper way to combine the inherently quantum mechanical description of molecules with the description of a molecule's motion, which involves classical mechanics. This work is addressing that issue and, if successful, will have a wide impact on the development of proper descriptions of a number of important application topics including tunnelling effects in biological systems and hydrogen transfer in fuel cells. The work is, thus, expected to have a broader impact on both biology and materials science and through the PI's extensive outreach work to under-represented students at area high schools.