Theoretical Calculations of Potential Energy Surface and Thermal Rate Constants for the H(Mu) + F2Reaction

The Journal of Physical Chemistry A ◽

10.1021/jp971395k ◽

1997 ◽

Vol 101 (38) ◽

pp. 7098-7104 ◽

Author(s):

Toshiyuki Takayanagi ◽

Yuzuru Kurosaki

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Rate Constants ◽

Energy Surface ◽

Theoretical Calculations ◽

Thermal Rate Constants

Download Full-text

Thermal Rate Constants of the N( 4 S)+O 2 ( X 3 Σ g − )→ NO( X 2 Π ) +O( 3 P) Reaction on the 2 A ′ Potential Energy Surface

Chinese Physics Letters ◽

10.1088/0256-307x/23/4/019 ◽

2006 ◽

Vol 23 (4) ◽

pp. 828-831

Author(s):

He Jian-Feng ◽

Chen Feng ◽

Li Jing

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Rate Constants ◽

Energy Surface ◽

Thermal Rate Constants

Download Full-text

SACM/CT Study of the dissociation/recombination dynamics of hydrogen peroxide on an ab initio potential energy surface : Part II. Specific rate constants k(E,J), thermal rate constants k∞(T), and lifetime distributions

Physical Chemistry Chemical Physics ◽

10.1039/b803320j ◽

2008 ◽

Vol 10 (26) ◽

pp. 3915 ◽

Author(s):

J. Troe ◽

V. G. Ushakov

Keyword(s):

Hydrogen Peroxide ◽

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Rate Constants ◽

Energy Surface ◽

Specific Rate ◽

Lifetime Distributions ◽

Thermal Rate Constants ◽

Recombination Dynamics

Download Full-text

Energy Disposal and Thermal Rate Constants for the OH + HBr and OH + DBr Reactions: Quasiclassical Trajectory Calculations on an Accurate Potential Energy Surface

The Journal of Physical Chemistry A ◽

10.1021/jp509430p ◽

2014 ◽

Vol 118 (51) ◽

pp. 12080-12088 ◽

Author(s):

Antonio G. S. de Oliveira-Filho ◽

Fernando R. Ornellas ◽

Joel M. Bowman

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Rate Constants ◽

Energy Surface ◽

Trajectory Calculations ◽

Thermal Rate Constants

Download Full-text

On the Accuracy of an Analytical Potential Energy Surface for the CH4+ Cl Reaction and the Quasi-Classical Trajectory Calculations for Thermal Rate Constants

The Journal of Physical Chemistry A ◽

10.1021/jp053481n ◽

2005 ◽

Vol 109 (36) ◽

pp. 8071-8073 ◽

Author(s):

Cipriano Rangel ◽

Joaquín Espinosa-García ◽

José C. Corchado

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Rate Constants ◽

Energy Surface ◽

Classical Trajectory ◽

Trajectory Calculations ◽

Thermal Rate Constants ◽

Analytical Potential

Download Full-text

Theoretical Study of Potential Energy Surface and Thermal Rate Constants for the C6H5+ H2and C6H6+ H Reactions

The Journal of Physical Chemistry A ◽

10.1021/jp9702356 ◽

1997 ◽

Vol 101 (17) ◽

pp. 3189-3196 ◽

Author(s):

A. M. Mebel ◽

M. C. Lin ◽

T. Yu ◽

K. Morokuma

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Rate Constants ◽

Energy Surface ◽

Theoretical Study ◽

Thermal Rate Constants

Download Full-text

Potential energy surface for a seven-atom reaction. Thermal rate constants and kinetic isotope effects for CH4+OH

The Journal of Chemical Physics ◽

10.1063/1.481148 ◽

2000 ◽

Vol 112 (13) ◽

pp. 5731-5739 ◽

Author(s):

J. Espinosa-Garcı́a ◽

J. C. Corchado

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Rate Constants ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Thermal Rate Constants

Download Full-text

Analytical potential energy surface for the CH4+O(3P)→CH3+OH reaction. Thermal rate constants and kinetic isotope effects

Physical Chemistry Chemical Physics ◽

10.1039/b001038n ◽

2000 ◽

Vol 2 (10) ◽

pp. 2345-2351 ◽

Author(s):

J. Espinosa-García ◽

J. C. García-Bernáldez

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Rate Constants ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Thermal Rate Constants ◽

Analytical Potential

Download Full-text

Ab Initio Evaluation of Reaction Rate Constants for Elementary Al Combustion Reactions - Part I: Potential Energy Surface Computation

43rd AIAA/ASME/SAE/ASEE Joint Propulsion Conference & Exhibit ◽

10.2514/6.2007-5637 ◽

2007 ◽

Author(s):

Nelson Butuk ◽

Rosemary Berry ◽

Timothy Miller

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Rate Constants ◽

Reaction Rate ◽

Energy Surface ◽

Reaction Rate Constants

Download Full-text

Theoretical study of the C6H3 potential energy surface and rate constants and product branching ratios of the C2H(Σ+2)+C4H2(Σg+1) and C4H(Σ+2)+C2H2(Σg+1) reactions

The Journal of Chemical Physics ◽

10.1063/1.2929821 ◽

2008 ◽

Vol 128 (21) ◽

pp. 214301 ◽

Author(s):

Alexander Landera ◽

Sergey P. Krishtal ◽

Vadim V. Kislov ◽

Alexander M. Mebel ◽

Ralf I. Kaiser

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Rate Constants ◽

Energy Surface ◽

Theoretical Study ◽

Branching Ratios ◽

Product Branching

Download Full-text

EXPLORING THE ENERGY LANDSCAPE

International Journal of Modern Physics B ◽

10.1142/s0217979205031857 ◽

2005 ◽

Vol 19 (15n17) ◽

pp. 2877-2885 ◽

Author(s):

DAVID J. WALES

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Rate Constants ◽

Energy Surface ◽

Energy Landscape ◽

High Dimensional ◽

Global Minima ◽

Structure Dynamics ◽

Recent Advances ◽

Dimensional Object

Calculations of structure, dynamics and thermodynamics in molecular science all rely on the underlying potential energy surface (PES). Recent advances allow us to visualise this high-dimensional object in a compact fashion, locate global minima efficiently, and sample multistep pathways to obtain rate constants. These methods have been applied to a wide variety of systems, including clusters, glasses and biomolecules, and enable us to treat dynamics on the experimental timescale and beyond.

Download Full-text