Generation of orbitals that control molecular reactivity: Projected reactive orbital approach

Journal of Physical Chemistry A

Volumn 109, Issue 33, 2005, Pages 7642-7647

  Hirao, Hajime ^a,b   Ohwada, Tomohiko ^a  

^a UNIVERSITY OF TOKYO   (Japan)

^b HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC ORBITAL (AO); FRONTIER ORBITAL (FO) THEORY; MOLECULAR REACTIVITY; PROJECTED REACTIVE ORBITALS (PRO);

ALKALINITY; AMINES; MOLECULAR STRUCTURE; OPTIMIZATION; REACTION KINETICS;

MOLECULAR DYNAMICS;

AMINE; PYRIDINE DERIVATIVE; PYRROLE DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; QUANTUM THEORY;

AMINES; AZOLES; COMPUTER SIMULATION; MODELS, CHEMICAL; MOLECULAR STRUCTURE; PYRIDINES; QUANTUM THEORY;

EID: 24944464127     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0530294     Document Type: Article

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