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Issue 7, 2005
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Global 1 1A″ potential energy surface of CH2 and quantum dynamics of a sideways insertion mechanism for the C(1D) + H2 → CH(2Π) + H reaction

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Abstract

A global adiabatic potential energy surface (PES) corresponding to the second singlet state 1 1A″ (1 1B1) of CH2 has been computed in a similar way as the first singlet state 1 1A′ in our previous work [B. Bussery-Honvault et al., J. Chem. Phys., 2001, 115, 10 701]. This PES has a calculated well depth of 79.9 kcal mol−1 relative to the C(1D) + H2 asymptote and correlates to CH(2Π) + H. It presents large barriers in the C(1D) + H2 arrangement for both collinear and perpendicular geometries but no barrier for geometries about 60° and leads to a sideways insertion mechanism for the reaction C(1D) + H2 → CH(2Π) + H. The ab initio calculations were carried out for 4644 geometries and the resulting energies were fitted to a many-body expansion. Accurate three-dimensional quantum mechanical scattering calculations have been performed for the C(1D) + H2(v = 0, j = 0) reaction on this ab initio 1 1A″ PES in the collision energy range [0–11.5 kcal mol−1]. The J = 0 reaction probabilities show dense resonance structures as those obtained with the 1 1A′ PES. However some different dynamical features have been found.

Graphical abstract: Global 1 [ ] 1A″ potential energy surface of CH2 and quantum dynamics of a sideways insertion mechanism for the C(1D) + H2 → CH(2Π) + H reaction

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Publication details

The article was received on 20 Dec 2004, accepted on 16 Feb 2005 and first published on 25 Feb 2005


Article type: Paper
DOI: 10.1039/B419000A
Phys. Chem. Chem. Phys., 2005,7, 1476-1481

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    Global 1 1A″ potential energy surface of CH2 and quantum dynamics of a sideways insertion mechanism for the C(1D) + H2 → CH(2Π) + H reaction

    B. Bussery-Honvault, J. Julien, P. Honvault and J. Launay, Phys. Chem. Chem. Phys., 2005, 7, 1476
    DOI: 10.1039/B419000A

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