发布求助
文献互助 智能选刊 最新文献

Journal of Atomic and Molecular Sciences最新文献

筛选
英文 中文
Enhancement in above-threshold ionization spectrum 阈值以上电离谱增强
Journal of Atomic and Molecular Sciences Pub Date : 2017-07-01 DOI: 10.4208/JAMS.050317.061617A
G. Ge, Xiaohong Song, Jing Chen, Weifeng Yang
{"title":"Enhancement in above-threshold ionization spectrum","authors":"G. Ge, Xiaohong Song, Jing Chen, Weifeng Yang","doi":"10.4208/JAMS.050317.061617A","DOIUrl":"https://doi.org/10.4208/JAMS.050317.061617A","url":null,"abstract":"Freeman resonance and resonance-like enhancement (RLE) in above-threshold ionization (ATI) spectrum are reviewed in this work. Two different interpretations accounting for the high-energy enhancements in the ATI spectra are described. One of them is the multiphoton ionization “channel closing” relating to the destructive/constructive interference, while the other pursue the fundmental concept of resonance and associates the enhancement with a resonant excited state. Primary calcualtion of the RLE using generalized quantum trajectory Monte Carlo method is also present.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"15 1","pages":"41-45"},"PeriodicalIF":0.0,"publicationDate":"2017-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81546007","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
Effect of Gate Width on High Harmonic Generation from Polarization Gating Pulse with Longer Pulse Duration 栅极宽度对长脉冲持续时间极化门控脉冲产生高谐波的影响
Journal of Atomic and Molecular Sciences Pub Date : 2017-07-01 DOI: 10.4208/jams.050817.062317a
Gao Chen
{"title":"Effect of Gate Width on High Harmonic Generation from Polarization Gating Pulse with Longer Pulse Duration","authors":"Gao Chen","doi":"10.4208/jams.050817.062317a","DOIUrl":"https://doi.org/10.4208/jams.050817.062317a","url":null,"abstract":"We simulate the high order harmonic generation (HHG) in the frequency domain and attosecond pulse in the time domain from helium atom subjected to the polarization gating pulse composed of the two counter-rotation circularly polarized pulses with longer pulse duration by using the strong field approximation model. It is found that when the width of the polarization gate is adjusted from traditional half optical cycle to one optical cycle, the peak position of the synthesized pulse moves to inside the gate from outside the polarization gate due to the shortening of time delay between two pulse peaks. As a result, harmonic spectrum with the high efficiency and the regular plateau structure can be obtained, and further a single 127-as pulse can be generated from the polarization gating pulse with 10-fs pulse duration.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"16 1","pages":"26-30"},"PeriodicalIF":0.0,"publicationDate":"2017-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91041003","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
Theoretical studies on one-photon and two-photon absorption properties of platinum acetylide complexes 丙酮铂配合物单光子和双光子吸收特性的理论研究
Journal of Atomic and Molecular Sciences Pub Date : 2017-06-01 DOI: 10.4208/jams.110217.121017a
Guangxin Xue
{"title":"Theoretical studies on one-photon and two-photon absorption properties of platinum acetylide complexes","authors":"Guangxin Xue","doi":"10.4208/jams.110217.121017a","DOIUrl":"https://doi.org/10.4208/jams.110217.121017a","url":null,"abstract":"The one-photon and two-photon absorption properties of platinum acetylide complexes that feature hightly π-congugated ligands substituted with π-donor or π-acceptor moieties are investigated by use of the analytic response theory at DFT level. The numerical results show that these molecules have relatively strong two-photon absorption activities. While the platium insert into the ligands, TPA cross sections of the metal compounds are significantly enhanced. Metal clusters can also extend the π-conjugated length, which plays an important role in increasing the TPA cross section. Moreover, the NLO properties of metal clusters can be enhanced by the introduction of metal→ligand and ligand→metal charge-transfer states. The charge-transfer process is analyzed when the molecule is excited from the ground state to charge-transfer state.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"66 1","pages":"157-161"},"PeriodicalIF":0.0,"publicationDate":"2017-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90879896","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
Effects of the laser field on dynamical entanglement in triatomic molecules 激光场对三原子分子动力学纠缠的影响
Journal of Atomic and Molecular Sciences Pub Date : 2017-06-01 DOI: 10.4208/jams.102717.112617a
H. Feng
{"title":"Effects of the laser field on dynamical entanglement in triatomic molecules","authors":"H. Feng","doi":"10.4208/jams.102717.112617a","DOIUrl":"https://doi.org/10.4208/jams.102717.112617a","url":null,"abstract":"Algebraic approach to dynamical entanglement of triatomic molecules in laser fields are proposed. The effects of laser fields on dynamical entanglement are discussed. The researches show that the changes of two stretch vibrational entanglement along with the laser frequency are corresponding to vibrational transitions from different initial states to final states. The sustained entanglement will be implemented by using a two-step laser excitation.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"43 1","pages":"173-175"},"PeriodicalIF":0.0,"publicationDate":"2017-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85331872","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
Revealing a new mechanism feature of F ⁻ +CH 3 Cl→Cl ⁻ +CH 3 F reaction by using ab initio molecular dynamics 用从头算分子动力学揭示F - + ch3cl→Cl - + ch3f反应的新机制特征
Journal of Atomic and Molecular Sciences Pub Date : 2017-06-01 DOI: 10.4208/JAMS.103017.121717A
Yongfan Wang
{"title":"Revealing a new mechanism feature of F ⁻ +CH 3 Cl→Cl ⁻ +CH 3 F reaction by using ab initio molecular dynamics","authors":"Yongfan Wang","doi":"10.4208/JAMS.103017.121717A","DOIUrl":"https://doi.org/10.4208/JAMS.103017.121717A","url":null,"abstract":"SN2 reaction gained much attention because of its vital role in biomolecular and organic chemistry. In the past decades, great progress on mechanism understanding of SN2 reaction has been made by a lot of papers. However, atomic details of the reaction are complicated and hard to explore without precise potential energy surface. In this report, an ab initio molecular dynamics method shed light on the reaction explorations. Although a potential energy surface is disable, we can still make contributions on the mechanism study. Here, we found a novel mechanism in F−+CH3Cl→Cl−+CH3F that shared common transition state with abstract mechanism but avoid the proton transfer channel. It is a combination of proton roundabout and classical back-side attack mechanism, which is never observed in previous papers. Interestingly, a hydrogen bond transfer process exists in the novel mechanism which simultaneously involved in both C-H-F and Cl-H-F hydrogen bond. It provides another channel of proton transfer in low collision energy, and shows that more explorations have to be carried out even though various mechanism of SN2 reaction have been reported.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"57 1","pages":"136-140"},"PeriodicalIF":0.0,"publicationDate":"2017-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73222201","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
Excited state process of a novel NIR-BODI molecule in toluene and acetonitrile solvents: A theoretical study 新型NIR-BODI分子在甲苯和乙腈溶剂中的激发态过程的理论研究
Journal of Atomic and Molecular Sciences Pub Date : 2017-06-01 DOI: 10.4208/jams.102617.120817a
Jia Li
{"title":"Excited state process of a novel NIR-BODI molecule in toluene and acetonitrile solvents: A theoretical study","authors":"Jia Li","doi":"10.4208/jams.102617.120817a","DOIUrl":"https://doi.org/10.4208/jams.102617.120817a","url":null,"abstract":"","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"135 1","pages":"162-168"},"PeriodicalIF":0.0,"publicationDate":"2017-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89144779","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
Insights into the fluoride ions response mechanism for the novel 2,2’:6’,2’’-terpyridine fluorescent sensor 新型2,2 ':6 '，2 " -三吡啶荧光传感器氟离子响应机制的深入研究
Journal of Atomic and Molecular Sciences Pub Date : 2017-06-01 DOI: 10.4208/JAMS.101817.112917A
Xuemei Lu
{"title":"Insights into the fluoride ions response mechanism for the novel 2,2’:6’,2’’-terpyridine fluorescent sensor","authors":"Xuemei Lu","doi":"10.4208/JAMS.101817.112917A","DOIUrl":"https://doi.org/10.4208/JAMS.101817.112917A","url":null,"abstract":"In this present work, the sensing mechanism of a novel fluoride chemosensor 2,2’:6’,2’’-terpyridine (abbreviated as “2” according to previous experiment) has been investigated based on density functional theory (DFT) and time-dependent DFT (TDDFT) methods. The theoretical electronic spectra (vertical excitation energies and fluorescence peak) reproduced previous experimental results [RSC Adv. 2014, 4, 4041.], which confirms the rationality of our theoretical level used in this work. The constructed potential energy curve suggest that the non-barrier process could be responsible for the rapid response to fluoride anion. Analyses about binding energies demonstrate that only fluoride anion could be detected for 2 chemosensor in acetonitrile solvent. Comparing with other anions, we confirm the uniqueness of fluoride anion for 2 sensor. In view of the excitation process, the strong intramolecular charge transfer (ICT) process of S0 → S1 transition explain the redshift of absorption peak for 2 sensor with the addition of fluoride anion. This work not only presents a straightforward sensing mechanism of fluoride anion for 2 chemosensor, but also plays important roles in synthesizing and designing fluorescent sensors in future.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"11 1","pages":"169-172"},"PeriodicalIF":0.0,"publicationDate":"2017-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73270993","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
Emission spectrum of two-level single molecule via photon counting statistics 基于光子计数统计的两能级单分子发射光谱
Journal of Atomic and Molecular Sciences Pub Date : 2016-11-01 DOI: 10.4208/jams.052316.082216a
Yonggang Peng
{"title":"Emission spectrum of two-level single molecule via photon counting statistics","authors":"Yonggang Peng","doi":"10.4208/jams.052316.082216a","DOIUrl":"https://doi.org/10.4208/jams.052316.082216a","url":null,"abstract":"In this paper, we introduce a new way to obtain the emission spectrum of single molecule driven by external field. A virtual probe field is introduced to simulate the vacuum field, which causes the spontaneous emission phenomena of the excited single molecule. The statistical properties of the emission photons caused by the virtual probe field could be used to obtain the emission spectrum of the single molecule system. The results demonstrate the well-known Mollow triplet splitting phenomenon as the single molecule is driven by strong external field.The abstract should provide a brief summary of the main findings of the paper. PACS: 33.50.Dq, 42.50.Ar","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"117 1","pages":"200-206"},"PeriodicalIF":0.0,"publicationDate":"2016-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79991587","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
Algebraic approach to geometric Quantum Speed Limits in triatomic molecules 三原子分子中几何量子速度极限的代数方法
Journal of Atomic and Molecular Sciences Pub Date : 2016-11-01 DOI: 10.4208/JAMS.062016.081216A
H. Feng, Peng Li, X. Yue, Yujun Zheng
{"title":"Algebraic approach to geometric Quantum Speed Limits in triatomic molecules","authors":"H. Feng, Peng Li, X. Yue, Yujun Zheng","doi":"10.4208/JAMS.062016.081216A","DOIUrl":"https://doi.org/10.4208/JAMS.062016.081216A","url":null,"abstract":"The appropriate metric of quantum speed limit for the triatomic molecules is discussed using a generalized geometric approach. The researches show the quantum Fisher information metric is tighter than the Wigner-Yanase information metric in realistic molecular dynamical evolution. The quantum speed limit metric is related to the initial evolution state of molecules. PACS: 02.20.Sv, 03.67.-a, 33.15-e","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"22 1","pages":"207-212"},"PeriodicalIF":0.0,"publicationDate":"2016-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82174797","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
Non-Markovian transfer tensor method used in a chemical reaction in liquids 液体化学反应中的非马尔可夫传递张量法
Journal of Atomic and Molecular Sciences Pub Date : 2016-11-01 DOI: 10.4208/JAMS.050416.081916A
Huan Yang
{"title":"Non-Markovian transfer tensor method used in a chemical reaction in liquids","authors":"Huan Yang","doi":"10.4208/JAMS.050416.081916A","DOIUrl":"https://doi.org/10.4208/JAMS.050416.081916A","url":null,"abstract":"In this paper, the non-Markovian transfer tensor method (TTM) suggested by Cao’s group was utilized in a real chemical reaction in liquids from a classical point of view. From the results of this numerical simulation, dramatic enhancement in speed of calculations and decrease in computational cost are shown by applying TTM method. It is wise to be used in complex systems with lots of degrees, such as the process of protein folding or in treating propagations with mountains of data. For some specific quantities we are interested in, how to find a map from complex systems to simple ones and from huge freedoms to a few ones, such as just to one freedom in this paper, it remains something for us to do in the future. PACS: 02.50.Cw, 34.10.+x","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"25 1","pages":"155-162"},"PeriodicalIF":0.0,"publicationDate":"2016-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81122995","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
首页 上一页 下一页 尾页
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整，为了账户安全，请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们：info@booksci.cn Book学术提供免费学术资源搜索服务，方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号：481959085
Book学术官方微信