Advancing Theoretical Methods to Investigate Reactions on Organic Surfaces in Various Energy Regimes
Abstract
This final report details the progress made in the development of new computational techniques to study the dynamics of chemical processes at the gas-surface interface with unprecedented levels of accuracy. Two main goals have been accomplished. First, the dynamics of inelastic collisions of gases from organic surfaces that exhibit strong hydrogen-bonding interactions have been deciphered by combining high-accuracy potentials derived from ab initio calculations with trajectory calculations. Second, the dynamics of collisions between gaseous radicals and organic surfaces have been revealed by developing a hybrid quantum mechanics/molecular mechanics approach in which very efficient and accurate methods are used for the quantum mechanics part. Comparison with available experiments served to guide and calibrate the accuracy of the developed computational techniques. A majority of the work performed under this contract has been disseminated to the community via various publications in peer-reviewed journals, and a few more manuscripts are under preparation.
Document Details
- Document Type
- Technical Report
- Publication Date
- May 08, 2013
- Accession Number
- AD1013123
Entities
People
- Diego Troya
Organizations
- Virginia Tech