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Chemical bonding and off-resonance nonlinear polarizabilities of conjugated organic molecules

机译:共轭有机分子的化学键合和失谐非线性极化率

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Abstract: We employ the Pariser-Parr-Pople (PPP) Hamiltonian to calculate the three lowest polarizabilities ($alpha@, $beta and $gamma@) of Octatetraene. By applying a strong static electric field, the molecule undergoes a significant structural change, which affects the optical polarizabilities. We find that these polarizabilities can be described using a small number of charge fluctuation modes. We further relate the magnitude and sign of these polarizabilities with some coarse features of the ground state reduced single electron density matrix, which in turn is directly related to the chemical bonding. !9
机译:摘要:我们使用帕里斯-帕尔-波普(PPP)哈密顿量来计算八辛烯的三个最低极化率($ alpha @,$ beta和$ gamma @)。通过施加强的静电电场,分子会发生明显的结构变化,从而影响光学极化率。我们发现可以使用少量的电荷波动模式来描述这些极化率。我们进一步将这些极化率的大小和符号与基态还原单电子密度矩阵的一些粗略特征相关联,而这些特征又直接与化学键相关。 !9

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