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Selective bond breaking in H+HOD reaction
Author(s) -
CoutinhoNeto Mauricio,
Deumens Erik,
Öhrn Yngve
Publication year - 2000
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/(sici)1097-461x(2000)77:1<301::aid-qua27>3.0.co;2-u
Subject(s) - chemistry , abstraction , ground state , basis (linear algebra) , computational chemistry , product (mathematics) , thermodynamics , atomic physics , physics , mathematics , philosophy , geometry , epistemology
Application of the electron nuclear dynamics (END) theory to the H+HOD reaction for the reactants in their ground state is reported. A very small electronic basis is used to study the behavior of the equations of motion for this case. The results show cross sections to be too large in comparisons to other approaches and to experiment, while the product ratio for the abstraction reaction of H versus D is adequately predicted. Also the exchange reaction cross sections for both H and D products are predicted. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 77: 301–304, 2000