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Proton Transfer in Malonaldehyde: An Ab Initio Projector Augmented Wave Molecular Dynamics Study
Author(s) -
Wolf Katharina,
Mikenda Werner,
Nusterer Ernst,
Schwarz Karlheinz,
Ulbricht Claudia
Publication year - 1998
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/(sici)1521-3765(19980807)4:8<1418::aid-chem1418>3.0.co;2-9
Subject(s) - proton , ab initio , molecular dynamics , ab initio quantum chemistry methods , transfer (computing) , molecule , atomic physics , chemical physics , molecular physics , computational chemistry , chemistry , physics , nuclear physics , organic chemistry , parallel computing , computer science
Isolated transitions and shuttling transitions have been identified as two extreme cases of proton transfer in malonaldehyde by ab initio PAW molecular dynamics simulations. These show that at elevated temperatures proton transfer is not associated with a well‐defined transition state, but takes place in widely differing geometries. The change in the geometry of the molecule during a proton transfer (time period: 2.4 fs) is depicted on the right.