Theoretical study of the Jahn-Teller effect in CH3CN +(X̃2E) and CD3CN+(X̃ 2E): Multimode spin-vibronic energy level calculations

Journal of Physical Chemistry A

Volumn 113, Issue 41, 2009, Pages 10947-10954

  Zhang, Shiyang ^a   Mo, Yuxiang ^a  

^a TSINGHUA UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ADIABATIC POTENTIAL ENERGY SURFACE; CARTESIAN COORDINATE; DIABATIC MODELS; DIABATIC POTENTIALS; ENERGY SPLITTINGS; ENERGY SURFACE; EXPERIMENTAL DATA; GROUND VIBRATIONAL STATE; JAHN TELLER EFFECT; MULTIMODES; NORMAL COORDINATE; SPIN ORBIT INTERACTIONS; SPIN ORBITS; SPIN-ORBIT COUPLING CONSTANTS; SPIN-ORBIT COUPLINGS; TAYLOR EXPANSIONS; THEORETICAL STUDY; VIBRONIC COUPLING; VIBRONIC ENERGIES; VIBRONIC ENERGY LEVELS; VIBRONIC LEVELS;

COMPLEXATION; DATA STORAGE EQUIPMENT; ELECTRON ENERGY LEVELS; ORBITS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; QUENCHING;

SPIN DYNAMICS;

EID: 70349906199     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp906557n     Document Type: Article

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