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Direct Chemical Dynamics Simulations.
- Source :
-
Journal of the American Chemical Society [J Am Chem Soc] 2017 Mar 15; Vol. 139 (10), pp. 3570-3590. Date of Electronic Publication: 2017 Feb 09. - Publication Year :
- 2017
-
Abstract
- 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 <subscript>N</subscript> 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.
- Subjects :
- Electrons
Molecular Structure
Molecular Dynamics Simulation
Quantum Theory
Subjects
Details
- Language :
- English
- ISSN :
- 1520-5126
- Volume :
- 139
- Issue :
- 10
- Database :
- MEDLINE
- Journal :
- Journal of the American Chemical Society
- Publication Type :
- Academic Journal
- Accession number :
- 28118543
- Full Text :
- https://doi.org/10.1021/jacs.6b12017