Towards understanding the molecular internal rotations and vibrations and chemical reactions through the profiles of reactivity and selectivity indices: An ab initio SCF and DFT study

Molecular Physics

Volumn 101, Issue 18, 2003, Pages 2841-2853

  Chattaraj, Pratim K ^a   Gutiérrez Oliva, Soledad ^b   Jaque, Pablo ^b   Toro Labbé, Alejandro ^b  

^a INDIAN INSTITUTE OF TECHNOLOGY   (India)

^b PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE   (Chile)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; CALCULATIONS; CHARGE TRANSFER; CHEMICAL REACTIONS; HARDNESS; ISOMERIZATION; MOLECULAR ORIENTATION; MOLECULAR VIBRATIONS; PROBABILITY DENSITY FUNCTION;

DOUBLE TRANSFER REACTION; MOLECULAR INTERNAL ROTATIONS; MOLECULAR VALENCY; POLARIZABILITY; REACTIVITY INDICES; SELECTIVITY INDICES;

MOLECULAR PHYSICS;

EID: 0346073609     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/0026897032000112900     Document Type: Article

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