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。Communication: A chemically accurate global potential energy surface for the HO+CO → H+CO2 reaction
Jun Li et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Quasi-Classical Trajectory Study of the HO+CO → H+CO2 Reaction on a New ab Initio Based Potential Energy Surface
Jun Li et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
The entrance complex, transition state, and exit complex for the F+H2O → HF+OH reaction. Definitive predictions. Comparison with popular density functional methods
Guoliang Li et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Calculation of multiple initial state selected reaction probabilities from Chebyshev flux-flux correlation functions: Influence of reactant internal excitations on H + H2O → OH + H2
Bin Jiang et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Communication: Highly accurate ozone formation potential and implications for kinetics
Richard Dawes et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
High-dimensional ab initio potential energy surfaces for reaction dynamics calculations
Joel M. Bowman et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Theoretical and Experimental Spectroscopy of the S2 State of CHF and CDF: Dynamically Weighted Multireference Configuration Interaction Calculations for High-Lying Electronic States
Richard Dawes et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
Nonadiabatic reactive scattering in atom plus triatom systems: Nascent rovibronic distributions in F+H2O→HF+OH
Michael Ziemkiewicz et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4→HF+CH3 reaction
Gabor Czako et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Simplified CCSD(T)-F12 methods: Theory and benchmarks
Gerald Knizia et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
CH Stretching Excitation in the Early Barrier F + CHD3 Reaction Inhibits CH Bond Cleavage
Weiqing Zhang et al.
SCIENCE (2009)
Crossed jet reactive scattering dynamics of F+H2O→HF(v,J) plus OH:HF(v,J) product quantum state distributions under single-collision conditions
Alexander M. Zolot et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
The barrier height of the F+H2 reaction revisited:: Coupled-cluster and multireference configuration-interaction benchmark calculations
Hans-Joachim Werner et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
A simple and efficient CCSD(T)-F12 approximation
Thomas B. Adler et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Quantum state resolved scattering dynamics of F+HCl→HF(v,J)+Cl
A. M. Zolot et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Evaluated kinetic and photochemical data for atmospheric chemistry: Volume III - gas phase reactions of inorganic halogens
R. Atkinson et al.
ATMOSPHERIC CHEMISTRY AND PHYSICS (2007)
Multireference configuration interaction calculations for the F(2P) plus HCl→HF+Cl(2P) reaction:: A correlation scaled ground state (1 2A′) potential energy surface
Michael P. Deskevich et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A simple picture for the rotational enhancement of the rate for the F+HCl→HF+Cl reaction:: A dynamical study using a new ab initio potential energy surface
MY Hayes et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Direct evidence for nonadiabatic dynamics in atom plus polyatom reactions:: Crossed-jet laser studies of F+D2O→DF+OD -: art. no. 224307
M Ziemkiewicz et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Dynamically weighted multiconfiguration self-consistent field:: Multistate calculations for F+H2O→HF+OH reaction paths
MP Deskevich et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Gaussian weighting in the quasiclassical trajectory method
L Bonnet et al.
CHEMICAL PHYSICS LETTERS (2004)
Comparison of the T1 and D1 diagnostics for electronic structure theory:: a new definition for the open-shell D1 diagnostic
TJ Lee
CHEMICAL PHYSICS LETTERS (2003)
Ab initio direct molecular dynamics study of the fragmentation of F(H2O) complex generated by photodetachment of F-(H2O) anion complex
Y Ishikawa et al.
CHEMICAL PHYSICS LETTERS (2002)
Photodetachment of F-(H2O)n (n=1-4):: Observation of charge-transfer states [F-(H2O)n+] and the transition state of F+H2O hydrogen abstraction reaction
X Yang et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Three-center semi-empirical potential energy surfaces for the reactions F+H2Oand F+OH
H Kornweitz et al.
CHEMICAL PHYSICS LETTERS (2000)