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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
Journal of Atomic and Molecular Sciences Pub Date : 2017-10-01 DOI: 10.4208/jams.072817.092017a
Li Yang, Jing Wang, Meixia Zhang, Meiyu Zhao, Yumei Dai, P. Song
{"title":"External electric field-dependent photoinduced electron transfer of Oligonaphthofurans-PC_{70}BM in BJH solar cell","authors":"Li Yang, Jing Wang, Meixia Zhang, Meiyu Zhao, Yumei Dai, P. Song","doi":"10.4208/jams.072817.092017a","DOIUrl":"https://doi.org/10.4208/jams.072817.092017a","url":null,"abstract":"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.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"28 1","pages":"55-62"},"PeriodicalIF":0.0,"publicationDate":"2017-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78942834","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Journal of Atomic and Molecular Sciences Pub Date : 2017-10-01 DOI: 10.4208/JAMS.071917.091517A
Yong Ding, Rui Li, Yue Gao, Jingkai Shan
{"title":"Optical and electronic properties of organoboron compounds in solvent","authors":"Yong Ding, Rui Li, Yue Gao, Jingkai Shan","doi":"10.4208/JAMS.071917.091517A","DOIUrl":"https://doi.org/10.4208/JAMS.071917.091517A","url":null,"abstract":"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.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"112 1","pages":"63-69"},"PeriodicalIF":0.0,"publicationDate":"2017-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77021082","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Journal of Atomic and Molecular Sciences Pub Date : 2017-07-01 DOI: 10.4208/JAMS.050617.061617A
Shushan Zhou, Jing Guo, Jigen Chen, Yujun Yang
{"title":"High-order-harmonic generation and ionization from H_2 by time-dependent density-functional theory","authors":"Shushan Zhou, Jing Guo, Jigen Chen, Yujun Yang","doi":"10.4208/JAMS.050617.061617A","DOIUrl":"https://doi.org/10.4208/JAMS.050617.061617A","url":null,"abstract":"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","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"162 1","pages":"18-21"},"PeriodicalIF":0.0,"publicationDate":"2017-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74205095","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Journal of Atomic and Molecular Sciences 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
{"title":"Non-sequential double ionization of CO_2 molecule and Kr atom in linearly polarized laser fields","authors":"Kai-Li Song, Yanshan Tian, S. Ben, Tong-Tong Xu, Hong-Dan Zhang, Xue-shen Liu, Jing Guo","doi":"10.4208/jams.050817.072517a","DOIUrl":"https://doi.org/10.4208/jams.050817.072517a","url":null,"abstract":"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.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"158 1","pages":"1-4"},"PeriodicalIF":0.0,"publicationDate":"2017-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76815364","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Journal of Atomic and Molecular Sciences Pub Date : 2017-07-01 DOI: 10.4208/JAMS.042517.061917A
Z. Jia, Z. Zeng
{"title":"Laser Induced Dissociation Control of H_2^+ and H_3^{2+}","authors":"Z. Jia, Z. Zeng","doi":"10.4208/JAMS.042517.061917A","DOIUrl":"https://doi.org/10.4208/JAMS.042517.061917A","url":null,"abstract":"","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"13 1","pages":"31-40"},"PeriodicalIF":0.0,"publicationDate":"2017-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82170091","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Journal of Atomic and Molecular Sciences Pub Date : 2017-07-01 DOI: 10.4208/JAMS.050517.072017A
Mingqing Liu, Zheng Shu, Bobin Li, Shi-lin Hu, J. Chen
{"title":"Coulomb divergence in S-matrix expansion of above-threshold ionization","authors":"Mingqing Liu, Zheng Shu, Bobin Li, Shi-lin Hu, J. Chen","doi":"10.4208/JAMS.050517.072017A","DOIUrl":"https://doi.org/10.4208/JAMS.050517.072017A","url":null,"abstract":"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.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"26 1","pages":"5-9"},"PeriodicalIF":0.0,"publicationDate":"2017-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82423106","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Journal of Atomic and Molecular Sciences Pub Date : 2017-07-01 DOI: 10.4208/jams.042117.061417a
Chan Li, X. Hao, Weidong Li, Zheng Shu, J. Chen
{"title":"Wavelength dependence of the Two Channels for Double Ionization of He in Intense Laser Field","authors":"Chan Li, X. Hao, Weidong Li, Zheng Shu, J. Chen","doi":"10.4208/jams.042117.061417a","DOIUrl":"https://doi.org/10.4208/jams.042117.061417a","url":null,"abstract":"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.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"7 1","pages":"46-48"},"PeriodicalIF":0.0,"publicationDate":"2017-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84605957","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Journal of Atomic and Molecular Sciences Pub Date : 2017-07-01 DOI: 10.4208/JAMS.051817.061617A
M. Lei, Q. Liang, An Zhang, Chengyin Wu, Hongbing Jiang
{"title":"Field-free permanent alignment of ionized nitrogen molecules","authors":"M. Lei, Q. Liang, An Zhang, Chengyin Wu, Hongbing Jiang","doi":"10.4208/JAMS.051817.061617A","DOIUrl":"https://doi.org/10.4208/JAMS.051817.061617A","url":null,"abstract":"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 <cos 2 θ> reaches 3/7 in our experiment where θ is the angle between the molecular axis and the pump laser polarization.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"90 1","pages":"22-25"},"PeriodicalIF":0.0,"publicationDate":"2017-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83903242","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Journal of Atomic and Molecular Sciences 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
{"title":"Excitation and Ionization of Xenon Atoms in Strong UV Laser Fields","authors":"T. Yang, Y. Lian, R. Wang, S. Zhang, L. He, H. Lv, H. F. Xu","doi":"10.4208/JAMS.051817.062017A","DOIUrl":"https://doi.org/10.4208/JAMS.051817.062017A","url":null,"abstract":"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","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"147 1","pages":"49-54"},"PeriodicalIF":0.0,"publicationDate":"2017-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85616538","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Journal of Atomic and Molecular Sciences Pub Date : 2017-07-01 DOI: 10.4208/JAMS.042017.061517A
Shengjun Yue, H. Du, Hongmei Wu, Jinbin Li, Shengwei Yue, Bi-tao Hu
{"title":"Progress of selection rules in high-order harmonic generation","authors":"Shengjun Yue, H. Du, Hongmei Wu, Jinbin Li, Shengwei Yue, Bi-tao Hu","doi":"10.4208/JAMS.042017.061517A","DOIUrl":"https://doi.org/10.4208/JAMS.042017.061517A","url":null,"abstract":"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.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"20 4","pages":"10-17"},"PeriodicalIF":0.0,"publicationDate":"2017-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72586030","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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