Anharmonic contribution to the static vibrational second hyperpolarizability of linear quadrupolar molecules within the framework VB-2CT and AEEP
作者： Emilio Squitieri , Ilan Benjamin
DOI: 10.1016/J.CHEMPHYS.2006.02.018
关键词: Harmonic 、 Chemistry 、 Molecule 、 Atomic physics 、 Anharmonicity 、 Hyperpolarizability
摘要: Abstract Anharmonic ( γ v anhar ) and harmonic har contributions to the static vibrational second hyperpolarizability (γv) of symmetrically substituted quadrupolar π-conjugated molecules are investigated using a three-state (VB-2CT) model analytical evaluation electrical properties (AEEP) method. Calculations show that strong donors acceptors for given molecule can be more important than its electronic counterpart (γe). Additionally, is comparable in magnitude .
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