Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 139, Issue 10, Pages 3570-3590Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jacs.6b12017
Keywords
-
Categories
Funding
- National Science Foundation [CHE-1416428]
- Robert A. Welch Foundation [D-0005]
- Air Force Office of Scientific Research under AFOSR [FA9550-16-1-0133, FA9550-17-1-0119]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1662030, 1416428] Funding Source: National Science Foundation
Ask authors/readers for more resources
In a direct dynamics simulation, the technologies of chemical dynamics and electronic structure theory are coupled so that the potential energy, gradient, and Hessian required from the simulation are obtained directly from the electronic structure theory. These simulations are extensively used to (1) interpret experimental results and understand the atomic-level dynamics of chemical reactions; (2) illustrate the ability of classical simulations to correctly interpret and predict chemical dynamics when quantum effects are expected to be unimportant; (3) obtain the correct classical dynamics predicted by an electronic structure theory; (4) determine a deeper understanding of when statistical theories are valid for predicting the mechanisms and rates of chemical reactions; and (5) discover new reaction pathways and chemical dynamics. Direct dynamics simulation studies are described for bimolecular S(N)2 nucleophilic substitution, unimolecular decomposition, post-transition-state dynamics, mass spectrometry experiments, and semiclassical vibrational spectra. Also included are discussions of quantum effects, the accuracy of classical chemical dynamics simulation, and the methodology of direct dynamics.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available