EAGER: Development of new methods for the study of chemical dynamics on multiple potential energy surfaces in complex chemical systems

University Of Maryland, College Park, College Park MD

Investigators

Abstract

This proposal will be awarded using funds made available by the American Recovery and Reinvestment Act of 2009 (Public Law 111-5), and meets the requirements established in Section 2 of the White House Memorandum entitled, Ensuring Responsible Spending of Recovery Act Funds, dated March 20, 2009. I also affirm, as the cognizant Program Officer, that the proposal does not support projects described in Section 1604 of Division A of the Recovery Act Millard Alexander of the University of Maryland is supported by an EAGER award from the Theoretical Chemistry and Computational program to conduct exploratory research on advanced methods for the study of chemical dynamics of multiple potential energy surfaces in complex chemical systems. Much interesting chemistry involves radicals, molecules with unfilled electronic shells. The interaction of a radical with another atom or molecule has, therefore, an electronic directionality - an electronic anisotropy - so that the complete description involves more than one potential energy surface. The research involves the determination of interaction potentials that describe correctly the interactions between open-shell atomic and molecular radicals with extended systems, and how small-molecule dissociation and small radical recombination are modified by interactions with nearest-neighbor solvent molecules. Alexander is exploring methods to extend quantum and classical rate theory to situations where more than one electronic state is involved. This involves extending a path-integral based quantum description of the system to include a full set of position (or momentum) states for each different electronic state. This research has potential impact in many technological important areas including combustion, materials processing, plasmas and remediation chemistry.