| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1231725 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2012 | 9 Pages |
Abstract
⺠Non-zero dipole moment, hyperpolarizabilities shows well microscopic NLO behavior. ⺠Second order Fock matrix to evaluate the donor-acceptor interactions in NBO analysis. ⺠The Ï values reveal that βiii component cannot be zero and these are dipolar component. ⺠HOMO-LUMO: probable charge transfer (CD) taking place inside the chromophore. ⺠Bar diagram: the charge distribution calculated by NLO and NBO analysis.
Related Topics
Physical Sciences and Engineering
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Authors
Jayaraman Jayabharathi, Venugopal Thanikachalam, Marimuthu Venkatesh Perumal,