The reaction path intrinsic reaction coordinate method and the Hamilton–Jacobi theory

2005 ◽  
Vol 122 (23) ◽  
pp. 234105 ◽  
Author(s):  
Ramon Crehuet ◽  
Josep Maria Bofill
Keyword(s):  
Reaction Path ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Coordinate Method

Reaction mechanism of 1,2-hydrogen migration of hydrogen peroxide

1990 ◽  
Vol 68 (5) ◽  
pp. 666-673 ◽  
Author(s):  
Enric Bosch ◽  
José M. Lluch ◽  
Juan Bertrán
Keyword(s):  
Hydrogen Peroxide ◽  
Reaction Mechanism ◽  
Water Molecule ◽  
Energy Barrier ◽  
Electron Distribution ◽  
Reaction Path ◽  
Bifunctional Catalyst ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Hydrogen Migration

The 1,2-hydrogen migration of hydrogen peroxide has been investigated by abinitio methods and the Intrinsic Reaction Coordinate (IRC) has been constructed. An analysis of the evolution of the electron distribution along the reaction path has shown that the shifting hydrogen behaves as a proton. This transferring proton polarizes the O—O bond of the hydrogen peroxide that becomes broken at the transition state. If a water molecule is allowed to participate in the reaction, the energy barrier is noticeably lowered, this water molecule acting as a bifunctional catalyst. Keywords: 1,2-hydrogen migration, hydrogen peroxide, proton transfer, bifunctional catalyst, Intrinsic Reaction Coordinate.

A microiterative intrinsic reaction coordinate method for large QM/MM systems

2013 ◽  
Vol 15 (34) ◽  
pp. 14188 ◽  
Author(s):  
Iakov Polyak ◽  
Eliot Boulanger ◽  
Kakali Sen ◽  
Walter Thiel
Keyword(s):  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Coordinate Method

scholarly journals On the 3D → 2D Isomerization of Hexaborane(12)

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 28-38
Author(s):  
Josep M. Oliva-Enrich ◽  
Ibon Alkorta ◽  
José Elguero ◽  
Maxime Ferrer ◽  
José I. Burgos
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Transition States ◽  
Three Dimensional ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Limiting Factor ◽  
Two Dimensional ◽  
Axis Of Rotation

By following the intrinsic reaction coordinate connecting transition states with energy minima on the potential energy surface, we have determined the reaction steps connecting three-dimensional hexaborane(12) with unknown planar two-dimensional hexaborane(12). In an effort to predict the potential synthesis of finite planar borane molecules, we found that the reaction limiting factor stems from the breaking of the central boron-boron bond perpendicular to the C2 axis of rotation in three-dimensional hexaborane(12).

ChemInform Abstract: Intrinsic Reaction Coordinate: Calculation, Bifurcation, and Automated Search

ChemInform ◽  
2016 ◽  
Vol 47 (4) ◽  
pp. no-no
Author(s):  
Satoshi Maeda ◽  
Yu Harabuchi ◽  
Yuriko Ono ◽  
Tetsuya Taketsugu ◽  
Keiji Morokuma
Keyword(s):  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Intrinsic Reaction Coordinate Calculation ◽  
Automated Search

scholarly journals The reaction force: Three key points along an intrinsic reaction coordinate

2005 ◽  
Vol 117 (5) ◽  
pp. 467-472 ◽  
Author(s):  
Peter Politzer ◽  
Alejandro Toro-Labbé ◽  
Soledad Gutiérrez-Oliva ◽  
Bárbara Herrera ◽  
Pablo Jaque ◽  
...  
Keyword(s):  
Reaction Force ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Key Points

A quasiclassical approach to strongly correlated quantum dots

Open Physics ◽  
2009 ◽  
Vol 7 (4) ◽  
Author(s):  
Algirdas Matulis ◽  
Denis Jarema ◽  
Egidijus Anisimovas
Keyword(s):  
Quantum Dots ◽  
Quantum Dot ◽  
Potential Energy ◽  
Adiabatic Approximation ◽  
Reaction Coordinate ◽  
Strongly Correlated ◽  
Transition Path ◽  
Electron Model ◽  
Coordinate Method ◽  
Equivalent Potential

AbstractThe adiabatic approximation and reaction-coordinate method is applied to the quasiclassical description of nanostructures. In a two-electron model quantum dot, the Schrödinger equation is solved in the vicinity of the transition path connecting two equivalent potential-energy minima. The obtained results demonstrate the formation of a Wigner crystallite.

scholarly journals Association of Cl with C2H2by unified variable-reaction-coordinate and reaction-path variational transition-state theory

2020 ◽  
Vol 117 (11) ◽  
pp. 5610-5616
Author(s):  
Linyao Zhang ◽  
Donald G. Truhlar ◽  
Shaozeng Sun
Keyword(s):  
High Pressure ◽  
Transition State ◽  
Transition State Theory ◽  
Reaction Path ◽  
State Theory ◽  
Reaction Coordinate ◽  
Acetylene Molecule ◽  
Variational Transition State Theory ◽  
Pressure Limit ◽  
Variational Transition State

Barrierless unimolecular association reactions are prominent in atmospheric and combustion mechanisms but are challenging for both experiment and kinetics theory. A key datum for understanding the pressure dependence of association and dissociation reactions is the high-pressure limit, but this is often available experimentally only by extrapolation. Here we calculate the high-pressure limit for the addition of a chlorine atom to acetylene molecule (Cl + C2H2→C2H2Cl). This reaction has outer and inner transition states in series; the outer transition state is barrierless, and it is necessary to use different theoretical frameworks to treat the two kinds of transition state. Here we study the reaction in the high-pressure limit using multifaceted variable-reaction-coordinate variational transition-state theory (VRC-VTST) at the outer transition state and reaction-path variational transition state theory (RP-VTST) at the inner turning point; then we combine the results with the canonical unified statistical (CUS) theory. The calculations are based on a density functional validated against the W3X-L method, which is based on coupled cluster theory with single, double, and triple excitations and a quasiperturbative treatment of connected quadruple excitations [CCSDT(Q)], and the computed rate constants are in good agreement with some of the experimental results. The chlorovinyl (C2H2Cl) adduct has two isomers that are equilibrium structures of a double-well C≡C–H bending potential. Two procedures are used to calculate the vibrational partition function of chlorovinyl; one treats the two isomers separately and the other solves the anharmonic energy levels of the double well. We use these results to calculate the standard-state free energy and equilibrium constant of the reaction.

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