Global analytical potential energy surface for the electronic ground state of NH3 from high level ab initio calculations

Journal of Physical Chemistry A

Volumn 117, Issue 32, 2013, Pages 7502-7522

  Marquardt, Roberto ^a   Sagui, Kenneth ^b   Zheng, Jingjing ^c   Thiel, Walter ^c   Luckhaus, David ^d   Yurchenko, Sergey ^e   Mariotti, Fabio ^f   Quack, Martin ^f  

^a UNIVERSITÉ DE STRASBOURG   (France)

^b UNIVERSITÉ GUSTAVE EIFFEL   (France)

^c MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

^d UNIVERSITY OF BRITISH COLUMBIA   (Canada)

^e UNIVERSITY COLLEGE LONDON   (United Kingdom)

^f ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; COUPLED-CLUSTER METHODS; ELECTRONIC GROUND STATE; EQUILIBRIUM GEOMETRIES; EQUILIBRIUM STRUCTURES; HIGH-LEVEL AB INITIO CALCULATIONS; MULTI REFERENCE CONFIGURATION INTERACTIONS; PERTURBATIVE TREATMENT;

DISSOCIATION; GEOMETRY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

CALCULATIONS;

EID: 84882405860     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp4016728     Document Type: Article

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