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External electric field-dependent photoinduced electron transfer of Oligonaphthofurans-PC_{70}BM in BJH solar cell 寡聚萘呋喃- pc_ {70}BM在BJH太阳能电池中的光致电子转移
Pub Date : 2017-10-01 DOI: 10.4208/jams.072817.092017a
Li Yang, Jing Wang, Meixia Zhang, Meiyu Zhao, Yumei Dai, P. Song
To rely mainly on the impact of external electric field derived from the electronic coupling charge transfer rate in the change, the new theoretical method can not merely a better understanding of chemical structure the, external electric field and optoelectronic properties of donor(D)acceptor(A) system , but also can be used for reasonable design of D-A system of novel organic solar cells. This article selects PC70BM (phenyl-fullerenes-butyric acid methyl ester) (good solubility, high electron mobility, with common polymer material to take shape a fine phase separation) as this acceptor; low five different kinds of chain length of oligonaphthofurans molecules (active material of fluorescent probe molecule) as the donor, using density functional theory on the basis of the Marcus theory to calculate the electronic coupling ,reorganization energy, gibbs free energy of reaction ,rates of the charge recombination and the rates of exciton dissociation for this study.
主要依靠外电场的影响推导出电子耦合中电荷传递速率的变化,新的理论方法不仅可以更好地理解施主(D)受体(a)体系的化学结构、外电场和光电子性质,而且可以用于合理设计新型有机太阳能电池的D- a体系。本文选择PC70BM(苯基富勒烯-丁酸甲酯)(溶解度好,电子迁移率高,与普通高分子材料形成良好的相分离)作为受体;以低五种不同链长的寡聚萘呋喃分子(荧光探针分子的活性物质)为供体,在马库斯理论的基础上,利用密度泛函理论计算了本研究的电子耦合、重组能、反应的吉布斯自由能、电荷复合速率和激子解离速率。
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引用次数: 0
Optical and electronic properties of organoboron compounds in solvent 有机硼化合物在溶剂中的光学和电子性质
Pub Date : 2017-10-01 DOI: 10.4208/JAMS.071917.091517A
Yong Ding, Rui Li, Yue Gao, Jingkai Shan
Abstract. Organoboron compounds 1-4 with an aryl ring directly bound to a (FMes)2B group through B-C bonds in vacuum, Hexane, Toluene, THF, CH3CN were theoretically studied using DFT with B3LYP functional and 6-31G (d) basis set, and TD-DFT with CAM-B3LYP functional and 6-31G (d) basis set. The absorption and fluorescence spectra of compounds 1-4 are determined in the same and different solvents. It is found that the electronic transition is the most efficient when compounds 1-4 are in CH3CN, the most polar solvent. The spectral contrast of compounds 3 and 4 is studied under different conditions. The charge difference density (CDD) is determined using the data from the intramolecular charge transfer of compounds 1-4 using 3D cube with large oscillator strength.
摘要用B3LYP官能团和6-31G (d)基集的DFT和CAM-B3LYP官能团和6-31G (d)基集的TD-DFT理论研究了芳基环在真空中通过B-C键直接与(FMes)2B基团结合的有机硼化合物1-4、己烷、甲苯、THF、CH3CN。测定了化合物1 ~ 4在相同和不同溶剂中的吸收光谱和荧光光谱。发现化合物1-4在极性最强的溶剂CH3CN中,电子跃迁效率最高。研究了化合物3和4在不同条件下的光谱对比。利用化合物1 ~ 4的分子内电荷转移数据,利用大振子强度的三维立方体确定了电荷差密度(CDD)。
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引用次数: 0
High-order-harmonic generation and ionization from H_2 by time-dependent density-functional theory 用时变密度泛函理论研究H_2的高次谐波产生和电离
Pub Date : 2017-07-01 DOI: 10.4208/JAMS.050617.061617A
Shushan Zhou, Jing Guo, Jigen Chen, Yujun Yang
The ionization and high-order harmonic generation (HHG) of a hydrogen molecule in an ultra-short intense laser are investigated by using the time-dependent density functional theory (TDDFT). Our numerical results show, the higher ionization probability and lower cutoff energy of harmonic emission compared with those from the time-dependent Schrodinger equation (TDSE), which is caused by the smaller ionization energy from TDDFT. The disparities of the HHG transient behavior and the attosecond pulse are also
利用时变密度泛函理论(TDDFT)研究了超短强激光中氢分子的电离和高次谐波产生。数值结果表明,与时间依赖薛定谔方程(TDSE)相比,谐波发射的电离概率更高,截止能量更低,这是由TDDFT的电离能较小造成的。HHG的瞬态特性和阿秒脉冲也存在差异
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引用次数: 0
Non-sequential double ionization of CO_2 molecule and Kr atom in linearly polarized laser fields 线偏振激光场中CO_2分子和Kr原子的非顺序双电离
Pub Date : 2017-07-01 DOI: 10.4208/jams.050817.072517a
Kai-Li Song, Yanshan Tian, S. Ben, Tong-Tong Xu, Hong-Dan Zhang, Xue-shen Liu, Jing Guo
Using two-dimensional classical ensemble method, a theoretical study of non-sequential double ionization (NSDI) with Krypton (Kr) and carbon dioxide (CO2) is presented at different laser intensities. The numerical results show that the probability for NSDI of Kr atom is higher than that of CO2 molecule. Moreover, for the same laser intensity, the momentum correlation spectrum of CO2 molecule is drastically different from Kr atom. For example, for the laser intensities I = 0.065 PW/cm 2 and I =0.15 PW/cm 2 , the correlation spectrum of CO2 molecule tends to distribute in the first and third quadrants, and presents a "finger-like" structure. However, for Kr atom at I = 0.065 PW/cm 2 , the emitted electrons pairs tend to distribute in the second and fourth quadrants; When the laser intensity increases to 0.15PW/cm 2 , the two electrons mainly distribute in the first and third quadrants and along two distinct lines being paralleled to the diagonal. In addition, our numerical calculations reveal that this different phenomenon is closely related to the Coulomb focusing effect: Coulomb potential will attract the returning electron more dramatically when it moves near the atomic or molecular core. For CO2 molecule, the returning electron is dramatically attracted by three cores, so the returned electron of CO2 molecule possesses higher energy than Kr atom does.
利用二维经典系综方法,研究了氪(Kr)和二氧化碳(CO2)在不同激光强度下的非顺序双电离(NSDI)。数值结果表明,Kr原子发生NSDI的概率高于CO2分子。而且,在相同的激光强度下,CO2分子的动量相关谱与Kr原子的动量相关谱有很大的不同。例如,当激光强度I = 0.065 PW/cm 2和I =0.15 PW/cm 2时,CO2分子的相关谱倾向于分布在第一象限和第三象限,呈“指状”结构。而对于I = 0.065 PW/ cm2的Kr原子,发射电子对倾向于分布在第二象限和第四象限;当激光强度增加到0.15PW/ cm2时,两个电子主要分布在第一象限和第三象限,沿平行于对角线的两条不同的线分布。此外,我们的数值计算表明,这种不同的现象与库仑聚焦效应密切相关:当电子靠近原子或分子核心时,库仑势会更强烈地吸引返回的电子。对于CO2分子来说,返回的电子被三核显著吸引,因此CO2分子的返回电子比Kr原子具有更高的能量。
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引用次数: 1
Laser Induced Dissociation Control of H_2^+ and H_3^{2+} 激光诱导H_2^+和H_3^{2+}解离的控制
Pub Date : 2017-07-01 DOI: 10.4208/JAMS.042517.061917A
Z. Jia, Z. Zeng
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引用次数: 0
Coulomb divergence in S-matrix expansion of above-threshold ionization 阈值以上电离s矩阵展开中的库仑散度
Pub Date : 2017-07-01 DOI: 10.4208/JAMS.050517.072017A
Mingqing Liu, Zheng Shu, Bobin Li, Shi-lin Hu, J. Chen
Photoelectron spectrum of above-threshold ionization (ATI) is calculated using the first two orders of Coulomb-Volkov S-matrix series (Faisal, Phys. Rev. A 94, 031401 (2016)). Calculation shows that Coulomb divergence, due to singularity of forward scattering, still exists in the first two order terms for an unscreened Coulomb potential. This divergence can be removed by adding a decay factor into the phase of the S-matrix element which comes from depletion of the atomic ground state. We show that by using an example of hydrogen atom, the Coulomb-Volkov S-matrix series can successfully describe the energy spectrum of ATI and high-order ATI with the introduction of a deplete rate of the ground state.
阈值以上电离(ATI)的光电子能谱是使用库仑-沃尔科夫s矩阵级数的前两阶来计算的(Faisal, Phys。Rev. A 94,031401(2016))。计算表明,对于未屏蔽的库仑势,由于前向散射的奇异性,库仑散度在前两阶项仍然存在。这种发散可以通过在原子基态耗竭的s矩阵元素的相位中加入衰减因子来消除。以氢原子为例,在引入基态耗尽率后,库仑-沃尔科夫s矩阵系列可以成功地描述ATI和高阶ATI的能谱。
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引用次数: 1
Wavelength dependence of the Two Channels for Double Ionization of He in Intense Laser Field 强激光场中He双电离双通道的波长依赖性
Pub Date : 2017-07-01 DOI: 10.4208/jams.042117.061417a
Chan Li, X. Hao, Weidong Li, Zheng Shu, J. Chen
In this paper, we investigate the double ionization process of He for the shakeoff (SO) and correlated energy-sharing (CES) channels in intense laser field based on the intense-field many body S-matrix theory (IMST). The wavelength dependence of the ionization rate from these two channels are analyzed and compared with each other. According to our calculation, the CES channel dominants at long wavelengths (300-780nm), while the SO channel dominants at short wavelengths (20-200nm). The more interesting thing occurs in the intermediate wavelength regime (200-300nm) where the contributions from the SO and CES channels are comparable and may compete with each other.
本文基于强场多体s矩阵理论,研究了He在强激光场中振荡(SO)和相关能量共享(CES)通道中的双电离过程。对这两种通道电离速率的波长依赖性进行了分析和比较。根据我们的计算,CES通道在长波(300-780nm)占主导地位,而SO通道在短波(20-200nm)占主导地位。更有趣的事情发生在中间波长范围(200-300nm),其中来自SO和CES通道的贡献是可比的,并且可能相互竞争。
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引用次数: 0
Field-free permanent alignment of ionized nitrogen molecules 电离氮分子的无场永久排列
Pub Date : 2017-07-01 DOI: 10.4208/JAMS.051817.061617A
M. Lei, Q. Liang, An Zhang, Chengyin Wu, Hongbing Jiang
Ionization occurs when strong femtosecond laser pulses propagate in nitrogen gas. The ionized nitrogen molecules are in ground electronic state as well as excited electronic states. In this paper, we study the polarization distribution of the fluorescence emission correspoding to the transition of N2 + (B 2 Σu + → X 2 Σg + ). It is found that the fluorescence polarization exihibits an anisotropic angular distribution relative to the pump laser polarization, which can be attributed to the permanent alignment caused by angulardependent ionization of neutral nitrogen molecules in strong femtosecond laser fields. The permanent alignment charactireizd by reaches 3/7 in our experiment where θ is the angle between the molecular axis and the pump laser polarization.
当强大的飞秒激光脉冲在氮气中传播时,就会发生电离。电离后的氮分子处于基态和激发态。本文研究了N2 + (b2 Σu +→x2 Σg +)跃迁所对应的荧光发射的偏振分布。研究发现,相对于泵浦激光偏振,荧光偏振呈现出一种各向异性的角度分布,这可归因于中性氮分子在强飞秒激光场中的角依赖电离引起的永久对准。在我们的实验中,永久对准特性达到3/7,其中θ为分子轴与泵浦激光偏振的夹角。
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引用次数: 0
Excitation and Ionization of Xenon Atoms in Strong UV Laser Fields 氙原子在强紫外激光场中的激发和电离
Pub Date : 2017-07-01 DOI: 10.4208/JAMS.051817.062017A
T. Yang, Y. Lian, R. Wang, S. Zhang, L. He, H. Lv, H. F. Xu
Neutral Rydberg state excitation in strong UV laser fields of Xe atoms has been studied and compared with direct ionization. The yields of both strong-field excitation and ionization have been measured as a function of UV laser intensity and ellipticity. The underlying physical mechanism has been discussed based on the experimental results, indicating that the Rydberg states are populated via multiphoton resonance excitation in strong 400 nm laser fields. Finally, a comparative study of Xe and O2 with similar ionization potentials have been performed, showing the suppressed excitation of molecules in strong
研究了强紫外激光场中Xe原子的中性里德伯态激发,并与直接电离进行了比较。测量了强场激发和电离的产率与紫外激光强度和椭圆率的关系。实验结果表明,在400 nm强激光场中,多光子共振激发填充了里德伯态,并讨论了其潜在的物理机制。最后,对具有相似电离势的Xe和O2进行了比较研究,发现在强电离势下,分子的激发受到抑制
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引用次数: 0
Progress of selection rules in high-order harmonic generation 高次谐波产生选择规则研究进展
Pub Date : 2017-07-01 DOI: 10.4208/JAMS.042017.061517A
Shengjun Yue, H. Du, Hongmei Wu, Jinbin Li, Shengwei Yue, Bi-tao Hu
The high-order harmonic generation (HHG) has attracted much attention due to its wide application in attosecond science in last decades. The selection rules have also been broadly studied in experiments and theories since they play an important role in HHG. In this review, we give an overview of recent developments on selection rules of HHG from atoms to molecules. For targets with rotational symmetries, if the rotational symmetries of targets and laser pulses are the M-fold (the projective symmetry on the laser polarization plane) and L-fold, the selection rules are Nk±1, where N is the the greatest common divisor of M and L. However, for asymmetric molecules in non-Born-Oppenheimer approximation, the situation is more complicated, where the nuclear dipole acceleration can produce even harmonics, but it is three orders lower than that of the electron. Hence, the HHG is mainly relied on the electronic dipole acceleration. In this case, the broken degree of system-symmetry dominates the generation of even-order harmonics.
近几十年来,由于高次谐波在阿秒科学中的广泛应用,引起了人们的广泛关注。由于选择规则在HHG中起着重要的作用,因此在实验和理论中也得到了广泛的研究。本文综述了近年来HHG从原子到分子的选择规律的研究进展。对于具有旋转对称性的目标,如果目标与激光脉冲的旋转对称性为M-fold(激光偏振平面上的射影对称性)和L-fold,则选择规则为Nk±1,其中N为M和l的最大公约数。然而,对于非born - oppenheimer近似下的非对称分子,情况更为复杂,核偶极子加速可以产生偶谐波,但比电子低3个阶。因此,HHG主要依赖于电子偶极子加速度。在这种情况下,系统对称性的破缺程度决定了偶次谐波的产生。
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引用次数: 0
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Journal of Atomic and Molecular Sciences
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