High torsional vibrational energies of H2O2 and CH3OH studied by MULTIMODE with a large amplitude motion coupled to two effective contraction schemes

Molecular Physics

Volumn 107, Issue 8-12, 2009, Pages 727-737

  Carter, Stuart ^a   Handy, Nicholas C ^b   Bowman, Joel M ^c  

^a UNIVERSITY OF READING   (United Kingdom)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^c EMORY UNIVERSITY   (United States)

Author keywords

Methanol; Molecular vibrations; Quantum methods; Torsional motion

Indexed keywords

HIGH ENERGY REGIONS; LARGE-AMPLITUDE MOTION; MATRIX; MATRIX ELEMENTS; MULTIMODE CALCULATIONS; MULTIMODES; NORMAL MODES; POLYATOMIC MOLECULES; QUANTUM METHODS; REACTION PATHS; TORSIONAL MODES; TORSIONAL MOTION; VIBRATIONAL ENERGIES; VIBRATIONAL ENERGY LEVELS;

ELECTRON ENERGY LEVELS; HYDROGEN; HYDROGEN PEROXIDE; METHANOL; MOLECULAR VIBRATIONS; OXIDATION; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SHRINKAGE;

POTENTIAL ENERGY;

EID: 68249155045     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970802467986     Document Type: Article

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