The sudden vector projection model for reactivity: Mode specificity and bond selectivity made simple
Conspectus Mode specificity is defined by the differences in reactivity due to excitations in
various reactant modes, while bond selectivity refers to selective bond breaking in a …
various reactant modes, while bond selectivity refers to selective bond breaking in a …
Recent advances in quantum scattering calculations on polyatomic bimolecular reactions
B Fu, X Shan, DH Zhang, DC Clary - Chemical Society Reviews, 2017 - pubs.rsc.org
This review surveys quantum scattering calculations on chemical reactions of polyatomic
molecules in the gas phase published in the last ten years. These calculations are useful …
molecules in the gas phase published in the last ten years. These calculations are useful …
High-dimensional ab initio potential energy surfaces for reaction dynamics calculations
There has been great progress in the development of potential energy surfaces (PESs) for
reaction dynamics that are fits to ab initio energies. The fitting techniques described here …
reaction dynamics that are fits to ab initio energies. The fitting techniques described here …
Relative efficacy of vibrational vs. translational excitation in promoting atom-diatom reactivity: Rigorous examination of Polanyi's rules and proposition of sudden vector …
To provide a systematic and rigorous re-examination of the well-known Polanyi's rules,
excitation functions of several A+ BC (v= 0, 1) reactions are determined using the …
excitation functions of several A+ BC (v= 0, 1) reactions are determined using the …
DFT-Based Permutationally Invariant Polynomial Potentials Capture the Twists and Turns of C14H30
Hydrocarbons are ubiquitous as fuels, solvents, lubricants, and as the principal components
of plastics and fibers, yet our ability to predict their dynamical properties is limited to force …
of plastics and fibers, yet our ability to predict their dynamical properties is limited to force …
Quasiclassical trajectory calculations of correlated product distributions for the F+ CHD3 (v1=, 1) reactions using an ab initio potential energy surface
We report quasiclassical trajectory (QCT) calculations of the correlated product distributions
and branching ratios of the reactions F+ CHD 3 (v 1= 0, 1)→ HF (v)+ CD 3 (v) and DF (v)+ …
and branching ratios of the reactions F+ CHD 3 (v 1= 0, 1)→ HF (v)+ CD 3 (v) and DF (v)+ …
Dynamics of the reaction of methane with chlorine atom on an accurate potential energy surface
The reaction of the chlorine atom with methane has been the focus of numerous studies that
aim to test, extend, and/or modify our understanding of mode-selective reactivity in …
aim to test, extend, and/or modify our understanding of mode-selective reactivity in …
Control of Mode/Bond Selectivity and Product Energy Disposal by the Transition State: X + H2O (X = H, F, O(3P), and Cl) Reactions
The ability to predict mode/bond selectivity and energy disposal is of central importance for
controlling chemical reactions. We argue that the transition state plays a critical role in state …
controlling chemical reactions. We argue that the transition state plays a critical role in state …
Dynamical resonances accessible only by reagent vibrational excitation in the F+ HD→ HF+ D reaction
Experimental limitations in vibrational excitation efficiency have previously hindered
investigation of how vibrational energy might mediate the role of dynamical resonances in …
investigation of how vibrational energy might mediate the role of dynamical resonances in …
Vibrational control of bimolecular reactions with methane by mode, bond, and stereo selectivity
K Liu - Annual review of physical chemistry, 2016 - annualreviews.org
Vibrational motions of a polyatomic molecule are multifold and can be as simple as stretches
or bends or as complex as concerted motions of many atoms. Different modes of excitation …
or bends or as complex as concerted motions of many atoms. Different modes of excitation …