Spin-orbit corrected full-dimensional potential energy surfaces for the two lowest-lying electronic states of FH2O and dynamics for the F + H2O → HF + OH reaction

Reactant Vibrational Excitations Are More Effective than Translational Energy in Promoting an Early-Barrier Reaction F + H2O → HF + OH

(2013) Jun Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quantum dynamics of complex-forming bimolecular reactions

(2012) H. Guo   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Communication: A chemically accurate global potential energy surface for the HO + CO → H + CO2 reaction

(2012) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

Computational determination of the à state absorption spectrum of NH3 and of ND3 using a new quasi-diabatic representation of the X̃ and à states and full six-dimensional quantum dynamics

(2012) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

An ab initio based full-dimensional global potential energy surface for FH2O(X2A′) and dynamics for the F + H2O → HF + HO reaction

(2012) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

Quasi-Classical Trajectory Study of the HO + CO → H + CO2 Reaction on a New ab Initio Based Potential Energy Surface

(2012) Jun Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The entrance complex, transition state, and exit complex for the F + H2O → HF + OH reaction. Definitive predictions. Comparison with popular density functional methods

(2012) Guoliang Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Enhancing dissociative chemisorption of H2O on Cu(111) via vibrational excitation

(2012) B. Jiang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Enhancement of bimolecular reactivity by a pre-reaction van der Waals complex: the case of F + H2O → HF + HO

(2012) Jun Li et al.   Chemical Science

Calculation of multiple initial state selected reaction probabilities from Chebyshev flux-flux correlation functions: Influence of reactant internal excitations on H + H2O → OH + H2

(2011) Bin Jiang et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Highly accurate ozone formation potential and implications for kinetics

(2011) Richard Dawes et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2011) Gábor Czakó et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2011) Joel M. Bowman et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical and Experimental Spectroscopy of the S2 State of CHF and CDF: Dynamically Weighted Multireference Configuration Interaction Calculations for High-Lying Electronic States

(2010) Richard Dawes et al.   Journal of Physical Chemistry Letters

Nonadiabatic reactive scattering in atom+triatom systems: Nascent rovibronic distributions in F+H[sub 2]O→HF+OH

(2009) Michael Ziemkiewicz et al.   JOURNAL OF CHEMICAL PHYSICS

Crossed jet reactive scattering dynamics of F+H2O→HF(v,J)+OH:HF(v,J) product quantum state distributions under single-collision conditions

(2008) Alexander M. Zolot et al.   JOURNAL OF CHEMICAL PHYSICS

The barrier height of the F+H2 reaction revisited: Coupled-cluster and multireference configuration-interaction benchmark calculations

(2008) Hans-Joachim Werner et al.   JOURNAL OF CHEMICAL PHYSICS