Ab initio MD simulations of a prototype of methyl chloride hydrolysis with explicit consideration of three water molecules: A comparison of MD trajectories with the IRC path

Theoretical Chemistry Accounts

Volumn 102, Issue 1-6, 1999, Pages 262-271

  Aida, Misako ^a   Yamataka, Hiroshi ^b   Dupuis, Michel ^c  

^a HIROSHIMA UNIVERSITY   (Japan)

^b OSAKA UNIVERSITY   (Japan)

^c PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

Ab initio molecular dynamics; Hydrolysis; Intrinsic reaction coordinate; Methyl chloride; Proton transfer; Solvent effect

Indexed keywords

EID: 84961979626     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140050497     Document Type: Article

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