Sakarya University, Faculty of Arts and Sciences, Department of Physics, 54187 Sakarya, Turkey.
Spectrochim Acta A Mol Biomol Spectrosc. 2011 Nov;82(1):37-43. doi: 10.1016/j.saa.2011.06.037. Epub 2011 Jul 8.
The static and frequency dependent average polarizability (<α>), first- and second-hyperpolarizabilities (<β> and <γ>) and highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital (LUMO) energies of nonlinear optical chromophores with nitro acceptors 1-5 have been investigated by using the Austin Model 1 (AM1), Modified Neglect of Diatomic Overlap (MNDO), MNDO with d orbitals (MNDO-d), Parameterization Method 3 (PM3), Recife Model 1 (RM1) and Parameterization Method 6 (PM6) methods within a time-dependent Hartree-Fock (TDHF) approaches. The electronic properties of chromophores 1-5 have been reported by employing two-state model calculated at Zerner's spectroscopic version of the Intermediate Neglect of Differential Overlap singly excited configuration interaction (ZINDO/S-SCI) method. Also, the molecular hardness (η) and electronegativity (χ) parameters have been obtained by using molecular frontier orbital energies. The <α>, <β>, <γ> HOMO, LUMO energies, η and χ parameters have been investigated with respect to the choice of different semiempirical methods.
采用时间相关的 Hartree-Fock（TDHF）方法，通过 Austin Model 1（AM1）、Modified Neglect of Diatomic Overlap（MNDO）、带 d 轨道的 MNDO（MNDO-d）、Parameterization Method 3（PM3）、Recife Model 1（RM1）和 Parameterization Method 6（PM6）方法，研究了带有硝基受体的非线性光学发色团 1-5 的静态和频率相关平均极化率（<α>）、一阶和二阶超极化率（<β>和<γ>）以及最高占据分子轨道（HOMO）和最低占据分子轨道（LUMO）能量。通过 Zerner 的中间忽略差分重叠单重激发组态相互作用（ZINDO/S-SCI）方法的光谱版本，采用双态模型计算了发色团 1-5 的电子性质。此外，通过分子前线轨道能量获得了分子硬度（η）和电负性（χ）参数。<α>、<β>、<γ>、HOMO、LUMO 能量、η 和 χ 参数的研究涉及不同半经验方法的选择。
