4.7 Article

Full-dimensional MRCI-F12 potential energy surface and dynamics of the F(2P3/2) + C2H6 → HF + C2H5 reaction

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Automating the Development of High-Dimensional Reactive Potential Energy Surfaces with the ROBOSURFER Program System

Tibor Gyori et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Physical

Theory Finally Agrees with Experiment for the Dynamics of the Cl + C2H6 Reaction

Dora Papp et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

Article Chemistry, Physical

VTST and RPMD kinetics study of the nine-body X + C2H6(X ≡ H, Cl, F) reactions based on analytical potential energy surfaces

Joaquin Espinosa-Garcia et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

F(2P) + C2H6 → HF + C2H5 kinetics study based on a new analytical potential energy surface

J. Espinosa-Garcia et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)

Review Chemistry, Multidisciplinary

Recent advances in quantum scattering calculations on polyatomic bimolecular reactions

Bina Fu et al.

CHEMICAL SOCIETY REVIEWS (2017)

Article Chemistry, Physical

An eight-dimensional quantum dynamics study of the Cl + CH4 → HCl + CH3 reaction

Na Liu et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Modulations of Transition-State Control of State-to-State Dynamics in the F + H2O → HF plus OH Reaction

Bin Zhao et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)

Article Chemistry, Physical

Reaction Dynamics of Methane with F, O, Cl, and Br on ab Initio Potential Energy Surfaces

Gabor Czako et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2014)

Article Chemistry, Multidisciplinary

Control of Mode/Bond Selectivity and Product Energy Disposal by the Transition State: X + H2O (X = H, F, O(3P), and Cl) Reactions

Bin Jiang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)

Article Multidisciplinary Sciences

Dynamics of the O(3P) + CHD3(vCH=0,1) reactions on an accurate ab initio potential energy surface

Gabor Czako et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2012)

Article Chemistry, Physical

An ab initio spin-orbit-corrected potential energy surface and dynamics for the F + CH4 and F + CHD3 reactions

Gabor Czako et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

Joel M. Bowman et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Multidisciplinary Sciences

Steric Control of the Reaction of CH Stretch-Excited CHD3 with Chlorine Atom

Fengyan Wang et al.

SCIENCE (2011)

Article Chemistry, Physical

Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization

Zhen Xie et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Review Chemistry, Physical

Permutationally invariant potential energy surfaces in high dimensionality

Bastiaan J. Braams et al.

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2009)

Article Chemistry, Physical

Direct-Dynamics Study of the F + CH4, C2H6, C3H8, and i-C4H10 Reactions

Joshua P. Layfield et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

Article Chemistry, Physical

Transition state structure, energetics, and rate constants for the F(2P)+C2H6→C2H5+HF reaction

Orlando Roberto-Neto et al.

CHEMICAL PHYSICS LETTERS (2007)

Article Chemistry, Physical

Quantum state resolved scattering dynamics of F+HCl→HF(v,J)+Cl

A. M. Zolot et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Studying 'chattering collisions' in the Cl plus ethane reaction with classical trajectories

Stuart J. Greaves et al.

CHEMICAL PHYSICS LETTERS (2007)

Article Chemistry, Physical

New analytical potential energy surface for the F(2P)+CH4 hydrogen abstraction reaction:: Kinetics and dynamics

J. Espinosa-Garcia et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Chemistry, Physical

Rotationally resolved reactive scattering:: Imaging detailed Cl+C2H6 reaction dynamics

Cunshun Huang et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Multidisciplinary Sciences

Observation of Feshbach resonances in the F+H2 → HF+H reaction

MH Qiu et al.

SCIENCE (2006)

Article Chemistry, Physical

Stereodynamics of chlorine atom reactions with organic molecules

C Murray et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

Article Chemistry, Physical

Reactive scattering dynamics in atom plus polyatomic systems:: F+C2H6→HF(v,J)+C2H5 -: art. no. 124310

ES Whitney et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Review Chemistry, Physical

The dynamics of chlorine-atom reactions with polyatomic organic molecules

C Murray et al.

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2004)

Article Chemistry, Physical

The temperature dependence of the rate constant for the reaction F+C2H6

A Persky

CHEMICAL PHYSICS LETTERS (2003)

Article Multidisciplinary Sciences

State-specific correlation of coincident product pairs in the F+CD4 reaction

JJ Lin et al.

SCIENCE (2003)

Article Chemistry, Multidisciplinary

Dynamics of the simplest reaction of a carbon atom in a tetrahedral environment

JP Camden et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2003)

Article Computer Science, Interdisciplinary Applications

ABC: a quantum reactive scattering program

D Skouteris et al.

COMPUTER PHYSICS COMMUNICATIONS (2000)

Article Chemistry, Physical

Observation of a transition state resonance in the integral cross section of the F+HD reaction

RT Skodje et al.

JOURNAL OF CHEMICAL PHYSICS (2000)