Ab initio ro-vibrational Hamiltonian in irreducible tensor formalism: A method for computing energy levels from potential energy surfaces for symmetric-top molecules

Molecular Physics

Volumn 108, Issue 16, 2010, Pages 2121-2135

  Rey, M ^a   Nikitin, A V ^a,b   Tyuterev, Vl G ^a  

^a CNRS   (France)

^b V E ZUEV INSTITUTE OF ATMOSPHERIC OPTICS   (Russian Federation)

Author keywords

irreducible tensor operators; symmetric top molecules; variational calculations; vibration rotation energy levels

Indexed keywords

AB INITIO; ENERGY LEVEL; IRREDUCIBLE TENSORS; MOLECULAR STATE; SYMMETRIC-TOP MOLECULES; SYMMETRY PROPERTIES; THEORETICAL APPROACH; VARIATIONAL CALCULATION; VIBRATION-ROTATION ENERGY LEVELS; VIBRATIONAL HAMILTONIAN; VIBRATIONAL MODES;

HAMILTONIANS; MOLECULES; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; ROTATION; SURFACE PHENOMENA; VARIATIONAL TECHNIQUES;

TENSORS;

EID: 77956497032     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2010.506892     Document Type: Article

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