Global analytical potential hypersurfaces for large amplitude nuclear motion and reactions in methane. I. Formulation of the potentials and adjustment of parameters to ab initio data and experimental constraints

Journal of Chemical Physics

Volumn 109, Issue 24, 1998, Pages 10628-10643

  Marquardt, Roberto ^a   Quack, Martin ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ATOMS; CHROMOPHORES; DISSOCIATION; ELECTRON ENERGY LEVELS; GROUND STATE; HYDROGEN; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULES; POTENTIAL ENERGY; REACTION KINETICS;

DIATOMICS IN MOLECULES; GLOBAL POTENTIAL ENERGY SURFACE;

METHANE;

EID: 0032558945     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476513     Document Type: Article

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98. pv compared to RHF-SDE results.