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Odd‐hydrogen: An account on electronic structure, kinetics, and role of water in mediating reactions with atmospheric ozone. Just a catalyst or far beyond?
Author(s) -
Varandas António J. C.
Publication year - 2014
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.24580
Subject(s) - hydrogen , ozone , chemistry , atmospheric chemistry , catalysis , electronic structure , hydrogen atom , ab initio , chemical physics , computational chemistry , organic chemistry , alkyl
Odd‐hydrogen (any hydrogen‐oxygen radical containing but a single hydrogen atom) plays a key role in atmospheric chemistry, particularly in the chemistry of ozone. Notable is also the role played by water in atmospheric and environmental chemistry. Without attempting a broad coverage, the present survey focuses on the electronic structure and dynamics of odd‐hydrogen and related water‐mediated complexes with impact in atmospheric chemistry, with emphasis on systems studied at the author's laboratory. Review oriented, it contains some ab initio results for HO 3 and insights on hydrogen bonding and the role of water in mediating HO x reactions with ozone that have not appeared elsewhere. While providing an account on the status of the title topical issues, it is hoped that it may encourage new research directions. © 2013 Wiley Periodicals, Inc.