Charge and bonding redistribution in octatetraene driven by a strong laser field: Time-dependent Hartree–Fock simulation
Charge and bonding redistribution in octatetraene driven by a strong laser field: Time-dependent Hartree–Fock simulation
复制标题
DOI：
10.1063/1.1594721
复制
发表时间：
2003-08
影响因子：
4.4
通讯作者：
Masato Suzuki;S. Mukamel
中科院分区：
文献类型：
--
作者：
Masato Suzuki;S. Mukamel
通过数值积分Pariser-Parr-Pople模型哈密顿量的含时Hartree-Fock方程，计算了强激光场中共轭分子中π电子约化单电子密度矩阵的时间演化.我们研究了未取代和受体-供体取代的辛四烯中的π电子响应、相对于基态的电荷涨落和分子极化对场频率和强度的依赖关系，其中我们还研究了永久电偶极矩和激光场之间的相互作用。我们的结果表明，大的非微扰变化的π电子电荷和键级（对角和非对角密度矩阵元，分别）的起源由强激光场诱导。
The time evolution of the reduced single electron density matrix for the π electrons in conjugated molecules in an intense laser field is calculated by numerically integrating the time-dependent Hartree–Fock equations for the Pariser–Parr–Pople model Hamiltonian. We study the field frequency and intensity dependence of the π-electron response, the charge fluctuations with respect to the ground state, and the molecular polarization in unsubstituted and acceptor–donor substituted octatetraene, where we also examine the interaction between a permanent electric dipole moment and the laser field. Our results demonstrate the origin of large nonperturbative changes in the π-electronic charges and bond orders (diagonal and off-diagonal density matrix elements, respectively) induced by a strong laser field.