First-principles calculations of the electronic and geometrical structures of neutral [Sc,O,H] molecules and the monocations, ScOH0,+ and HScO0,+

Journal of Physical Chemistry A

Volumn 115, Issue 17, 2011, Pages 4436-4447

  Miliordos, Evangelos ^a   Hunt, Katharine L C ^a  

^a MICHIGAN STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; CHARGED MOLECULAR SYSTEMS; COUPLED CLUSTERS; ELECTRONIC AND GEOMETRICAL STRUCTURE; EXPERIMENTAL DATA; FIRST-PRINCIPLES CALCULATION; IONIC CHARACTER; MONOCATIONS; MULTI REFERENCE CONFIGURATION INTERACTIONS; NEUTRAL SPECIES; NUMERICAL RESULTS; VIBRATIONAL FREQUENCIES;

BINDING ENERGY; CALCULATIONS; ELECTRONIC STATES; GROUND STATE; POTENTIAL ENERGY; QUANTUM CHEMISTRY; SCANDIUM;

EXCITED STATES;

EID: 79955539719     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp110378d     Document Type: Article

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