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Quantum scattering study of the abstraction reactions of H atoms from CH3NH2

Abstract:

The abstraction reactions of H atoms from methylamine present two channels. In this work we report quantum chemistry and reduced dimensionality quantum dynamical calculations of the rate constants and the branching ratios (Brs). The calculations give barrier heights of 0.41 (0.38) eV and the reactions are exothermic by -5.7 (-11.2) eV for H abstraction from the NH2 group and H abstraction from the CH3 group respectively. At room temperature, quantum tunneling and zero-point effects are found ...

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
CHEMICAL PHYSICS LETTERS
Volume:
438
Issue:
1-3
Pages:
1-7
Publication date:
2007-04-11
DOI:
ISSN:
0009-2614
Source identifiers:
40337
Language:
English
Pubs id:
pubs:40337
UUID:
uuid:dc73417f-eb54-4598-8543-a4bd06626f46
Local pid:
pubs:40337
Deposit date:
2013-11-16

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