Multi-directional charge transfers introduced by multiple substitutions and their effects on molecular hyperpolarizability: An ab initio theoretical study

Synthetic Metals

Volumn 81, Issue 2-3, 1996, Pages 137-142

  Tomonari, Mutsumi ^a   Ookubo, Norio ^a   Takada, Toshikazu ^a  

^a NEC CORPORATION   (Japan)

Author keywords

Hyperpolarizability; Missing orbital analysis; Molecular orbitals; Sum over states calculations; Theoretical study

Indexed keywords

CALCULATIONS; CHARGE TRANSFER; ELECTRON ENERGY LEVELS; MOLECULES; NONLINEAR OPTICS; OPTICAL PROPERTIES; POLARIZATION;

MISSING ORBITAL ANALYSIS; MOLECULAR HYPERPOLARIZABILITY; MOLECULAR ORBITALS; MULTIDIRECTIONAL CHARGE TRANSFER; MULTIPLE SUBSTITUTIONS; SUM OVER STATE CALCULATIONS;

MOLECULAR DYNAMICS;

EID: 0030205437     PISSN: 03796779     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0379-6779(96)03731-9     Document Type: Article

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