Tunneling splitting in double-proton transfer: Direct diagonalization results for porphycene

Journal of Chemical Physics

Volumn 141, Issue 17, 2014, Pages

  Smedarchina, Zorka ^a   Siebrand, Willem ^a   Fernández Ramos, Antonio ^b  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^b UNIVERSITY OF SANTIAGO DE COMPOSTELA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

DIMENSIONALITY REDUCTION; KINETIC ENERGY; KINETICS; POTENTIAL ENERGY; PROTON TRANSFER; QUANTUM CHEMISTRY;

ADIABATIC APPROXIMATIONS; COORDINATE-DEPENDENT MASS; DOUBLE PROTON TRANSFER; JACOBI-DAVIDSON ALGORITHM; KINETIC-ENERGY OPERATOR; STATIONARY CONFIGURATIONS; TUNNELING HAMILTONIAN; VIBRATIONAL FUNDAMENTALS;

HAMILTONIANS;

PORPHYCENE; PORPHYRIN; PROTON;

CHEMISTRY; COMPUTER PROGRAM; MOLECULAR DYNAMICS; QUANTUM THEORY;

MOLECULAR DYNAMICS SIMULATION; PORPHYRINS; PROTONS; QUANTUM THEORY; SOFTWARE;

EID: 84908611386     PISSN: 00219606     EISSN: 10897690     Source Type: Journal    
DOI: 10.1063/1.4900717     Document Type: Article

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