Pub Date : 2017-07-01DOI: 10.4208/JAMS.050317.061617A
G. Ge, Xiaohong Song, Jing Chen, Weifeng Yang
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.
{"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":null,"pages":null},"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}
Pub Date : 2017-07-01DOI: 10.4208/jams.050817.062317a
Gao Chen
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.
{"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":null,"pages":null},"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}
Pub Date : 2017-06-01DOI: 10.4208/jams.110217.121017a
Guangxin Xue
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.
{"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":null,"pages":null},"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}
Pub Date : 2017-06-01DOI: 10.4208/jams.102717.112617a
H. Feng
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.
{"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":null,"pages":null},"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}
Pub Date : 2017-06-01DOI: 10.4208/JAMS.103017.121717A
Yongfan Wang
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.
{"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":null,"pages":null},"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}
Pub Date : 2017-06-01DOI: 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":null,"pages":null},"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}
Pub Date : 2017-06-01DOI: 10.4208/JAMS.101817.112917A
Xuemei Lu
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.
{"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":null,"pages":null},"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}
Pub Date : 2016-11-01DOI: 10.4208/jams.052316.082216a
Yonggang Peng
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
{"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":null,"pages":null},"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}
Pub Date : 2016-11-01DOI: 10.4208/JAMS.062016.081216A
H. Feng, Peng Li, X. Yue, Yujun Zheng
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
用广义几何方法讨论了三原子分子量子速度极限的适当度量。研究表明，在现实分子动力学进化中，量子Fisher信息度量比Wigner-Yanase信息度量更严格。量子速度极限度量与分子的初始演化状态有关。pac: 02.20。Sv, 03.67。——33.15 - e
{"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":null,"pages":null},"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}
Pub Date : 2016-11-01DOI: 10.4208/JAMS.050416.081916A
Huan Yang
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
本文从经典的角度，将Cao等提出的非马尔可夫传递张量法(TTM)应用于实际的液体化学反应。数值模拟结果表明，采用TTM方法可以显著提高计算速度，降低计算成本。明智的做法是将其用于具有许多程度的复杂系统，例如蛋白质折叠过程或处理具有大量数据的传播。对于一些我们感兴趣的具体量，如何找到从复杂系统到简单系统，从大自由度到少数自由度的映射，比如本文中只有一个自由度的映射，这仍然是我们未来要做的事情。pac: 02.50。连续波,34.10 + x
{"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":null,"pages":null},"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}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：