Comparison of the experimental, semi-experimental and ab initio equilibrium structures of acetylene: Influence of relativisitic effects and of the diagonal Born-Oppenheimer corrections

Journal of Chemical Physics

Volumn 134, Issue 6, 2011, Pages

  Lievin J ^a   Demaison, J ^b   Herman, M ^a   Fayt, A ^c   Puzzarini, C ^d  

^a UNIVERSITÉ LIBRE DE BRUXELLES   (Belgium)

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

^c UNIVERSITÉ CATHOLIQUE DE LOUVAIN   (Belgium)

^d UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BASIS SETS; BASIS-SET LIMITS; BORN-OPPENHEIMER CORRECTIONS; CLUSTER OPERATOR; COMPLETE BASIS SET LIMIT; CORE CORRELATION; CORRELATION TREATMENT; COUPLED CLUSTERS; EQUILIBRIUM ROTATIONAL CONSTANT; EQUILIBRIUM STRUCTURES; EXPERIMENTAL DATA; GLOBAL ANALYSIS; HAMILTONIAN MATRIX; ISOTOPIC SPECIES; ISOTOPOLOGUES; ORDER OF MAGNITUDE; QUANTUM-CHEMICAL CALCULATION; RECOMMENDED VALUES; RELATIVISTIC CORRECTION; ROTATIONAL CONSTANTS; ROVIBRATIONAL SPECTRUM; STRUCTURAL DETERMINATION; THEORETICAL INVESTIGATIONS; VIBRATIONAL CORRECTIONS;

ACETYLENE; EXTRAPOLATION; GROUND STATE; HAMILTONIANS; LIGHTING; QUANTUM CHEMISTRY;

EQUILIBRIUM CONSTANTS;

ACETYLENE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; QUANTUM THEORY;

ACETYLENE; MODELS, CHEMICAL; MOLECULAR STRUCTURE; QUANTUM THEORY;

EID: 79951777658     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3553203     Document Type: Article

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