Kinetic and dynamic studies of the Cl(2Pu) + H2O(X̃1A1) → HCl(X̃1Σ+) + OH(X̃2Π) reaction on an ab initio based full-dimensional global potential energy surface of the ground electronic state of ClH2O

Communication: Covalent nature of X⋯H2O (X = F, Cl, and Br) interactions

(2013) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2013) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

A new ab initio based global HOOH(13A″) potential energy surface for the O(3P) + H2O(X1A1) ↔ OH(X2Π) + OH(X2Π) reaction

(2013) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Some critical features of the potential energy surface for the Cl + H2O → HCl + OH forward and reverse reactions

(2013) Yundong Guo et al.   JOURNAL OF CHEMICAL PHYSICS

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

Indirect Dynamics in a Highly Exoergic Substitution Reaction

(2013) Jochen Mikosch et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2012) Jun Li 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

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

Communication: Highly accurate ozone formation potential and implications for kinetics

(2011) Richard Dawes et al.   JOURNAL OF 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

Bound states of the OH(Π2)–HCl complex on ab initio diabatic potentials

(2009) Gerrit C. Groenenboom et al.   JOURNAL OF CHEMICAL PHYSICS

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia 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