Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of H7+/D7 + clusters using an ab initio potential energy surface

Journal of Chemical Physics

Volumn 139, Issue 2, 2013, Pages

  Barragán, Patricia ^a   De Tudela, Ricardo Pérez ^b   Qu, Chen ^c   Prosmiti, Rita ^a   Bowman, Joel M ^c  

^a INSTITUTO DE FÍSICA FUNDAMENTAL   (Spain)

^b UNIVERSIDAD COMPLUTENSE DE MADRID   (Spain)

^c EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO POTENTIAL ENERGY SURFACE; DIFFUSION MONTE CARLO; DISSOCIATION ENERGIES; ELECTRONIC STRUCTURE CALCULATIONS; PROBABILITY DENSITY DISTRIBUTION; QUANTUM CALCULATION; VIBRATIONAL GROUND STATE; ZERO-POINT ENERGIES;

ELECTRONIC STRUCTURE; MOLECULAR VIBRATIONS; MONTE CARLO METHODS; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

CALCULATIONS;

EID: 84903362727     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4812557     Document Type: Article

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