Double proton transfer reactions at the transition from a concerted to a stepwise mechanism: A comparative ab initio study

Physical Chemistry Chemical Physics

Volumn , Issue , 2005, Pages 493-500

  Schweiger, Stefan ^a   Hartke, Bernd ^b   Rauhut, Guntram ^a  

^a UNIVERSITY OF STUTTGART   (Germany)

^b UNIVERSITY OF KIEL   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

GUANIDINE DERIVATIVE; PYRAZOLE DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; CHEMICAL STRUCTURE; ENERGY; ENERGY TRANSFER; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; PROTON TRANSPORT; REACTION ANALYSIS; VIBRATION;

EID: 13844299610     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b415528a     Document Type: Article

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