Theoretical investigation of the static (dynamic) polarizability and second hyperpolarizability of DAAD quadrupolar push-pull molecules. A comparison among HF (TD-HF), DFT (TD-B3LYP), and MP2 (TD-MP2) methods

Computational and Theoretical Chemistry

Volumn 985, Issue , 2012, Pages 72-79

  Marcano, Emildo ^a   Squitieri, Emilio ^a   Murgich, Juan ^b   Soscún, Humberto ^c  

^a FACULTAD DE CIENCIAS   (Venezuela)

^b INSTITUTO VENEZOLANO DE INVESTIGACIONES CIENTÍFICAS   (Venezuela)

^c Centro Nacional de Tecnologia Química CNTQ   (Venezuela)

Author keywords

* Ratio; BLA; DFT; Polarizability; Quadrupolar push pull molecules; Second hyperpolarizability

Indexed keywords

EID: 84858152925     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2012.02.001     Document Type: Article

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