π*-σ* hyperconjugation mechanism on the rotational barrier of the methyl group (I): Substituted toluenes in the ground, excited, and anionic states

Journal of Chemical Physics

Volumn 113, Issue 6, 2000, Pages 2168-2174

  Nakai, H ^a   Kawai, M ^a  

^a WASEDA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; EXCITONS; GROUND STATE; NEGATIVE IONS; SUBSTITUTION REACTIONS;

ANIONIC STATES; ATOMIC ORBITALS (AO); COMPLETE ACTIVE SPACE SELF CONSISTENT FIELD (CASSCF) CALCULATIONS; FROZEN ORBITAL TREATMENT; HATREE-FOCK (HF) METHOD; HYPERCONJUGATION (HC) MECHANISMS; MOLLER-PLESSET (MRMP) CALCULATIONS; ROTATIONAL BARRIERS; SINGLE EXCITATION OPERATOR (CIS) METHOD;

TOLUENE;

EID: 0034250708     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.482029     Document Type: Article

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