Equilibrium structures of heterocyclic molecules with large principal axis rotations upon isotopic substitution

Journal of Physical Chemistry A

Volumn 115, Issue 48, 2011, Pages 14078-14091

  Demaison, Jean ^a   Császár, Attila G ^b   Margulès, Laurent D ^a   Rudolph, Heinz Dieter ^c  

^a UNIVERSITÉ DES SCIENCES ET TECHNOLOGIES DE LILLE   (France)

^b EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^c UNIVERSITY OF ULM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

1 , 3 , 4-OXADIAZOLE; AB INITIO; AB INITIO TECHNIQUES; ASYMMETRIC TOP; CCSD; COUPLED CLUSTERS; DOUBLE EXCITATIONS; EQUILIBRIUM ROTATIONAL CONSTANT; EQUILIBRIUM STRUCTURES; EXPERIMENTAL TECHNIQUES; FORCE FIELDS; GAUSSIAN BASIS SETS; GEOMETRY OPTIMIZATION; HETEROCYCLIC MOLECULES; ISOTOPIC SUBSTITUTION; ISOTOPOLOGUES; LARGE ROTATION; MOMENT OF INERTIA; MOMENTS OF INERTIA; OXIRANES; PRINCIPAL AXIS; PRIORI KNOWLEDGE; ROTATIONAL CONSTANTS; STRUCTURAL PARAMETER; TRIPLE EXCITATION;

ETHYLENE; ISOTOPES; MECHANICS; MOLECULES; ORGANIC COMPOUNDS; ROTATION;

EQUILIBRIUM CONSTANTS;

EID: 82555204170     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp2063595     Document Type: Article

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