Theoretical study on the mechanism of double proton transfer in porphycene by path-integral molecular dynamics simulations

Chemical Physics Letters

Volumn 496, Issue 1-3, 2010, Pages 14-19

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

^a SAITAMA UNIVERSITY   (Japan)

^b JAPAN ATOMIC ENERGY AGENCY   (Japan)

^c YOKOHAMA CITY UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

DIRECT DYNAMICS; DOUBLE PROTON TRANSFER; ELECTRONIC STRUCTURE CALCULATIONS; NUCLEAR QUANTUM EFFECTS; ON-THE-FLY; PATH-INTEGRAL MOLECULAR DYNAMICS; PORPHYCENE; PROTON-TRANSFER MECHANISM; RELATIVE ENERGIES; SADDLE POINT; SECOND ORDERS; SEMI-EMPIRICAL; STATIONARY POINTS; TAUTOMERIZATIONS; TEMPERATURE INCREASE; THEORETICAL STUDY;

ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; PROTON TRANSFER; QUANTUM ELECTRONICS;

DYNAMICS;

EID: 77955557494     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2010.07.009     Document Type: Article

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