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

机译:结合有机分子的化学粘合和偏离共振非线性偏振性

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We employ the Pariser-Parr-Pople (PPP) Hamiltonian to calculate the three lowest polarizabilities ($alpha@, $beta and $gamma@) of Octatetraene. By applying a strong static electric field, the molecule undergoes a significant structural change, which affects the optical polarizabilities. We find that these polarizabilities can be described using a small number of charge fluctuation modes. We further relate the magnitude and sign of these polarizabilities with some coarse features of the ground state reduced single electron density matrix, which in turn is directly related to the chemical bonding.
机译:我们雇用了Pariser-Parr-pople(PPP)Hamiltonian来计算OctAttraene的三种最低偏振性($ alpha @,$ beta和$γ@)。通过施加强静电场,分子经历了显着的结构变化,这影响了光学偏振性。我们发现这些偏振性可以使用少量电荷波动模式来描述。我们进一步涉及这些偏光性的幅度和标志,通过地位的一些粗糙度降低单个电子密度矩阵,其又与化学键合直接相关。

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