Global ab initio potential energy surfaces for the ClH2 reactive system (Q60190624)

Global potential‐energy surfaces for H2Cl

21 January 2018

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Reactive scattering of atoms and radicals

21 January 2018

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Dynamics of the Simplest Chlorine Atom Reaction: An Experimental and Theoretical Study

21 January 2018

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Variational transition state theory and vibrationally adiabatic transmission coefficients for kinetic isotope effects in the Cl–H–H reaction system

21 January 2018

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An improved calculation of the transition state for the F + H2 reaction

21 January 2018

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An accurate multireference configuration interaction calculation of the potential energy surface for the F+H2→HF+H reaction

21 January 2018

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An efficient internally contracted multiconfiguration–reference configuration interaction method

21 January 2018

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An efficient method for the evaluation of coupling coefficients in configuration interaction calculations

21 January 2018

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A second order multiconfiguration SCF procedure with optimum convergence

21 January 2018

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An efficient second-order MC SCF method for long configuration expansions

21 January 2018

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The Transition State of the F + H2 Reaction

21 January 2018

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Quantum mechanical angular distributions for the F+H2 reaction

21 January 2018

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Time-dependent quantum simulations of FH2− photoelectron spectra on new ab initio potential energy surfaces for the anionic and the neutral species

21 January 2018

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Ab Initio Simulation of Molecular Beam Experiments for the F + H₂→ HF + H Reaction

21 January 2018

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Quantum mechanical and quasiclassical simulations of molecular beam experiments for the F+H2→HF+H reaction on two ab initio potential energy surfaces

21 January 2018

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Classical dynamics for the F + H2 → HF + H reaction on a new ab initio potential energy surface. A direct comparison with experiment

21 January 2018

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Quasi-Classical Trajectory Study of the F + D2 .fwdarw. DF + D Reaction on a New ab Initio Potential Energy Surface. Comparison with Molecular Beam Experimental Results

21 January 2018

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The F+HD→DF(HF)+H(D) reaction revisited: Quasiclassical trajectory study on anabinitiopotential energy surface and comparison with molecular beam experiments

21 January 2018

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Reaction cross sections and rate constants for the F+H2 (D2) → HF(DF)+H(D) reactions from quasiclassical trajectory calculations on a potential energy surface

21 January 2018

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Spin–orbit effects in the reaction of F(2P) with H2

21 January 2018

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Configuration interaction calculations on the nitrogen molecule

21 January 2018

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A full-CI study of the energetics of the reaction F + H2 → HF+H

21 January 2018

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