Quantum tautomerization in porphycene and its isotopomers: Path-integral molecular dynamics simulations

Chemical Physics

Volumn 394, Issue 1, 2012, Pages 46-51

  Yoshikawa, Takehiro ^a   Sugawara, Shuichi ^a   Takayanagi, Toshiyuki ^a   Shiga, Motoyuki ^b   Tachikawa, Masanori ^c  

^a SAITAMA UNIVERSITY   (Japan)

^b UNIVERSITY OF TOKYO   (Japan)

^c YOKOHAMA CITY UNIVERSITY   (Japan)

Author keywords

Hydrogen bond; Nuclear quantum effect; Path integral molecular dynamics simulation; Porphycene; Proton transfer; Semiempirical electronic structure method

Indexed keywords

EID: 84856297279     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2011.12.007     Document Type: Article

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