Internal proton transfer and H2 rotations in the H 5+ cluster: A marked influence on its thermal equilibrium state

Journal of Physical Chemistry A

Volumn 115, Issue 12, 2011, Pages 2483-2488

  De Tudela, Ricardo Pérez ^a   Barragán, Patricia ^a   Prosmiti, Rita ^a   Villarreal, Pablo ^a   Delgado Barrio, Gerardo ^a  

^a INSTITUTO DE FÍSICA FUNDAMENTAL   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC; DENSITY FUNCTIONALS; ELECTRONIC STRUCTURE CALCULATIONS; FIRST-PRINCIPLES; GLOBAL MINIMA; INTERACTION ENERGIES; LOW TEMPERATURES; NONPLANAR CONFIGURATION; ON THE FLIES; PATH INTEGRAL MONTE CARLO; QUANTUM EFFECTS; STATIONARY POINTS; THERMAL EQUILIBRIUM STATE; THERMAL EQUILIBRIUMS; TOPOLOGICAL FEATURES; ZERO-POINT ENERGIES;

CALCULATIONS; ELECTRONIC STRUCTURE; PROTON TRANSFER; QUANTUM ELECTRONICS; ROTATION; THERMODYNAMICS;

PROBABILITY DISTRIBUTIONS;

EID: 79953054245     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp200392w     Document Type: Article

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