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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Numerical Simulation of Nonadiabatic Electron Excitation in the Strong-Field Regime. 3. Polyacene Neutrals and Cations
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Numerical Simulation of Nonadiabatic Electron Excitation in the Strong-Field Regime. 3. Polyacene Neutrals and Cations

机译：强场条件下非绝热电子激发的数值模拟。 3.多并苯中性和阳离子

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摘要

The electron optical response for a series of linear polyacenes and their molecular ions (mono and dications) in strong laser fields was studied using time-dependent Hartree-Fock theory. The interactions of benzene, naphthalene, anthracene, and tetracene with pulsed fields at a frequency of 1.55 eV and intensities of 8.77 × 10~(13), 3.07 × 10~(13), 1.23 × 10~(13), and 2.75 × 10~(12)W/cm~2, respectively, were calculated using the 6-31G(d,p) basis set. Nonadiabatic processes, including nonadiabatic time evolution of the dipole moment, Lowden charges, and occupation numbers, were studied. The nonadiabatic response increased with the length of the molecule and was greatest for the molecular monocations. The only exception was tetracene, in which the very strong response of the dication was due to a near resonance with the applied field. The intensity and frequency dependence of the dipole moment response for the monocations of naphthalene and anthracene was also calculated. As the intensity increased, the population of higher-energy excited-states increased, and as the frequency increased, the excitation volume increased in good agreement with the Dykhne approximation.
机译：使用与时间相关的Hartree-Fock理论研究了一系列强线性聚苯乙炔及其分子离子（单离子和双价离子）在强激光场中的电子光学响应。苯，萘，蒽和并四苯在1.55 eV频率和8.77×10〜（13），3.07×10〜（13），1.23×10〜（13）和2.75×强度下的脉冲场相互作用使用6-31G（d，p）基集分别计算出10〜（12）W / cm〜2。研究了非绝热过程，包括偶极矩的非绝热时间演化，Lowden电荷和占有数。非绝热响应随着分子的长度而增加，并且对于分子单阳离子最大。唯一的例外是并四苯，其中指示的非常强的响应归因于与所施加场的近共振。还计算了萘和蒽单阳离子的偶极矩响应的强度和频率依赖性。随着强度的增加，高能激发态的数量增加，而随着频率增加，激发量的增加与Dykhne近似吻合得很好。

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