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The investigation of nonadiabatic effects for the N + ND → N 2 + D reaction
Author(s) -
Zhang AiJie,
He GuoZhong
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23294
Subject(s) - chemistry , excited state , atomic physics , quantum , transition state , ground state , potential energy , quantum chemical , computational chemistry , physics , quantum mechanics , molecule , biochemistry , organic chemistry , catalysis
Nonadiabatic quantum dynamical calculations have been carried out on the two coupled potential energy surfaces (1 2 A′ and 2 2 A′) (Mota et al., J Theor Comput Chem 2009, 8, 849) for the title reaction. Initial state‐resolved reaction probabilities and cross sections for ground and excited states for collision energies of 0.005–1.0 eV are determined, respectively. Nonadiabatic transition is enhanced about four times by isotopic substitution of N + NH by N + ND reaction. It turns out that the nonadiabatic effects exert no significant contribution in the N + ND → N 2 + D reaction. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011