Numerically constructed internal-coordinate Hamiltonian with Eckart embedding and its application for the inversion tunneling of ammonia

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 119, Issue , 2014, Pages 84-89

  Fábri, Csaba ^a   Mátyus, Edit ^a   Császár, Attila G ^a  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

Ammonia; Eckart embedding; Nuclear motion computation

Indexed keywords

DISCRETE VARIABLE REPRESENTATION; ECKART EMBEDDING; FRAME REPRESENTATIONS; INTERNAL COORDINATES; KINETIC-ENERGY OPERATOR; MOLECULAR COMPOSITIONS; NUCLEAR MOTIONS; TRANSFORMATION METHODS;

KINETIC ENERGY; KINETICS; RIGID ROTORS; WAVE FUNCTIONS;

AMMONIA;

AMMONIA;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ECKART EMBEDDING; MOTION; NUCLEAR MOTION COMPUTATION; QUANTUM THEORY;

AMMONIA; ECKART EMBEDDING; NUCLEAR MOTION COMPUTATION;

ALGORITHMS; AMMONIA; COMPUTER SIMULATION; MODELS, MOLECULAR; MOTION; QUANTUM THEORY;

EID: 84888299193     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2013.03.090     Document Type: Article

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