arXiv - PHYS - Atomic and Molecular Clusters最新文献_第3页

Structure determination of alkali trimers on helium nanodroplets through laser-induced Coulomb explosion 通过激光诱导库仑爆炸确定氦纳米液滴上碱三聚体的结构

arXiv - PHYS - Atomic and Molecular Clusters Pub Date : 2024-02-01 DOI: arxiv-2402.00587

Lorenz Kranabetter, Henrik H. Kristensen, Constant A. Schouder, Henrik Stapelfeldt

{"title":"Structure determination of alkali trimers on helium nanodroplets through laser-induced Coulomb explosion","authors":"Lorenz Kranabetter, Henrik H. Kristensen, Constant A. Schouder, Henrik Stapelfeldt","doi":"arxiv-2402.00587","DOIUrl":"https://doi.org/arxiv-2402.00587","url":null,"abstract":"Alkali trimers, Ak$_3$, located on the surface of He nanodroplets are triply\u0000ionized following multiphoton absorption from an intense femtosecond laser\u0000pulse leading to fragmentation into three correlated Ak$^+$ ions. Combining the\u0000information from three-fold covariance analysis of the emission direction of\u0000the fragment ions and from their kinetic energy distributions\u0000$P(E_{text{kin}})$, we find that Na$_3$, K$_3$, and Rb$_3$ have an equilateral\u0000triangular structure, corresponding to that of the lowest-lying quartet state\u0000$^{4}mathrm{A}_{2}'$, and determine the equilibrium bond distance\u0000$R_text{eq}$(Na$_3$) = 4.65 $pm$ 0.15 {AA}, $R_text{eq}$(K$_3$) = 5.03\u0000$pm$ 0.18 {AA}, and $R_text{eq}$(Rb$_3$) = 5.45 $pm$ 0.22 {AA}. For K$_3$\u0000and Rb$_3$ these values agree well with existing theoretical calculations,\u0000while for Na$_3$ the value is 0.2-0.3 {AA} larger than the existing\u0000theoretical results. The discrepancy is ascribed to a minor internuclear motion\u0000of Na$_3$ during the ionization process. Also, we determine the distribution of\u0000internuclear distances $P(R)$ under the assumption of fixed bond angles. The\u0000results are compared to the square of the internuclear wave function\u0000$|Psi(R)|^2$.","PeriodicalId":501259,"journal":{"name":"arXiv - PHYS - Atomic and Molecular Clusters","volume":"298 1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139665574","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

Tractable $T$-matix model for reaction processes in muon catalyzed fusion $(dtμ)_{J=v=0} to ; α+ n + μ+ 17.6, {rm MeV} ; mbox{or} ; (αμ)_{nl} + n +17.6 ,{rm MeV}$ μ介子催化聚变反应过程的可操作 $T$-matix 模型 $(dtμ)_{J=v=0}α+ n + μ+ 17.6, {rm MeV}或者(αμ)_{nl}+ n +17. 6,{rm MeV}$

arXiv - PHYS - Atomic and Molecular Clusters Pub Date : 2024-01-30 DOI: arxiv-2401.17358

Qian Wu, Masayasu Kamimura

{"title":"Tractable $T$-matix model for reaction processes in muon catalyzed fusion $(dtμ)_{J=v=0} to ; α+ n + μ+ 17.6, {rm MeV} ; mbox{or} ; (αμ)_{nl} + n +17.6 ,{rm MeV}$","authors":"Qian Wu, Masayasu Kamimura","doi":"arxiv-2401.17358","DOIUrl":"https://doi.org/arxiv-2401.17358","url":null,"abstract":"Reaction processes in muon catalyzed fusion ($mu$CF), $(dtmu)_{J=v=0} to\u0000alpha + n + mu + 17.6,{rm MeV}:$ or $ ;(alpha mu)_{nl} + n + 17.6,{rm\u0000MeV}$ in the D-T mixture was comprehensively studied by Kamimura, Kino and\u0000Yamashita [Phys. Rev. C 107, 034607 (2023)] by solving the $dtmu$-$alpha\u0000nmu$ coupled channel (CC) Schr\"odinger equation under a boundary condition\u0000where the muonic molecule $(dtmu)_{J=v=0}$ was set as the initial state and\u0000the outgoing wave was in the $alpha nmu$ channel. We approximate this CC\u0000framework and propose a considerably more tractable model using the $T$-matrix\u0000method based on the Lippmann-Schwinger equation. Nuclear interactions adopted\u0000in the $T$-matrix model are determined by reproducing the cross section of the\u0000reaction $d + t to alpha + n + 17.6,{rm MeV}$ at low energies. The cross\u0000section of the strong-coupling rearrangement reaction is presented in a simple\u0000closed form based on our new model. This $T$-matrix model have reproduced most\u0000of the calculated results on the above $mu$CF reaction reported by Kamimura et\u0000al. (2023) and is applicable to other $mu$CF systems such as $(ddmu)$,\u0000$(ttmu)$, $(dtmu)^*$, $(ddmu)^*$.","PeriodicalId":501259,"journal":{"name":"arXiv - PHYS - Atomic and Molecular Clusters","volume":"141 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139657530","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

Fragmentation of Water Clusters Formed in Helium Nanodroplets by Charge Transfer and Penning Ionization 通过电荷转移和潘宁电离破碎氦纳米微滴中形成的水簇

arXiv - PHYS - Atomic and Molecular Clusters Pub Date : 2024-01-12 DOI: arxiv-2401.06527

S. De, A. R. Abid, J. D. Asmussen, L. Ben Ltaief, K. Sishodia, A. Ulmer, H. B. Pedersen, S. R. Krishnan, M. Mudrich

{"title":"Fragmentation of Water Clusters Formed in Helium Nanodroplets by Charge Transfer and Penning Ionization","authors":"S. De, A. R. Abid, J. D. Asmussen, L. Ben Ltaief, K. Sishodia, A. Ulmer, H. B. Pedersen, S. R. Krishnan, M. Mudrich","doi":"arxiv-2401.06527","DOIUrl":"https://doi.org/arxiv-2401.06527","url":null,"abstract":"Helium nanodroplets (\"HNDs\") are widely used for forming tailor-made clusters\u0000and molecular complexes in a cold, transparent, and weakly-interacting matrix.\u0000Characterization of embedded species by mass spectrometry is often complicated\u0000by fragmentation and trapping of ions in the HNDs. Here, we systematically\u0000study fragment ion mass spectra of HND-aggregated water and oxygen clusters\u0000following their ionization by charge transfer ionization (\"CTI\") and Penning\u0000ionization (\"PEI\"). While the efficiency of PEI of embedded clusters is lower\u0000than for CTI by about factor 10, both the mean sizes of detected water clusters\u0000and the relative yields of unprotonated cluster ions are significantly larger,\u0000making PEI a ``soft ionization'' scheme. However, the tendency of ions to\u0000remain bound to HNDs leads to a reduced detection efficiency for large HNDs\u0000containing $>10^4$ helium atoms. These results are instrumental for determining\u0000optimal conditions for mass spectrometry and photoionization spectroscopy of\u0000molecular complexes and clusters aggregated in HNDs.","PeriodicalId":501259,"journal":{"name":"arXiv - PHYS - Atomic and Molecular Clusters","volume":"2 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139470430","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

Structural rearrangements and fragmentation pathways induced by a low-energy electron attachment to ethyl acetate 乙酸乙酯低能电子附着诱导的结构重排和碎裂途径

arXiv - PHYS - Atomic and Molecular Clusters Pub Date : 2024-01-04 DOI: arxiv-2401.02366

Anirban Paul, Ian Carmichael, Dhananjay Nandi, Sylwia Ptasinska, Dipayan Chakraborty

引用次数: 0

Electron impact partial ionization cross sections: R-Carvone, 2-Butanol, Imidazole, and 2-Nitroimidazole 电子碰撞部分电离截面：R-香芹酮、2-丁醇、咪唑和 2-硝基咪唑

arXiv - PHYS - Atomic and Molecular Clusters Pub Date : 2023-12-20 DOI: arxiv-2312.13001

Suriyaprasanth S, Rounak Agrawal, Dhanoj Gupta

引用次数: 0

Advances in Approximate Natural Orbital Functionals: From Historical Perspectives to Contemporary Developments 近似自然轨道函数的进展：从历史视角到当代发展

arXiv - PHYS - Atomic and Molecular Clusters Pub Date : 2023-12-12 DOI: arxiv-2312.07163

Mario Piris

{"title":"Advances in Approximate Natural Orbital Functionals: From Historical Perspectives to Contemporary Developments","authors":"Mario Piris","doi":"arxiv-2312.07163","DOIUrl":"https://doi.org/arxiv-2312.07163","url":null,"abstract":"This chapter provides a comprehensive review of fundamental concepts related\u0000to approximate natural orbital functionals (NOFs), emphasizing their\u0000significance in quantum chemistry and physics. Focusing on fermions, the\u0000discussion excludes considerations of finite temperature and systems with a\u0000variable number of particles. The theoretical foundation for approximate NOFs\u0000is laid out, with a particular emphasis on functional N-representability.\u0000Various two-index reconstructions for the two-particle reduced density matrix\u0000(2RDM) are introduced, accompanied by discussions on challenges. The analysis\u0000delves deeply into NOFs grounded in electron pairing, specifically focusing on\u0000PNOF5, PNOF7, and the Global NOF, a more versatile approach addressing both\u0000static and dynamic electron correlation components. The extension of NOFs to\u0000multiplets while conserving total spin is presented, and the availability of\u0000open-source implementations like DoNOF (http://github.com/DoNOF) and its\u0000associated programs is highlighted. A detailed overview of optimization\u0000procedures for single-point calculations is provided. Sections on geometry\u0000optimization and ab initio molecular dynamics, closely connected to the\u0000availability of analytical gradients in NOF theory, are presented. The chapter\u0000concludes with the extension of NOFs to both charged and excited states.","PeriodicalId":501259,"journal":{"name":"arXiv - PHYS - Atomic and Molecular Clusters","volume":"70 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138628888","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

Positron annihilation and binding in aromatic and other ring molecules 芳香分子和其他环状分子中的正电子湮灭和结合

arXiv - PHYS - Atomic and Molecular Clusters Pub Date : 2023-12-05 DOI: arxiv-2312.02779

E. Arthur-Baidoo, J. R. Danielson, C. M. Surko, J. P. Cassidy, S. K. Gregg, J. Hofierka, B. Cunningham, C. H. Patterson, D. G. Green

引用次数: 0

On the global minimum of the classical potential energy for clusters bound by many-body forces 受多体力约束的团簇经典势能的全局最小值

arXiv - PHYS - Atomic and Molecular Clusters Pub Date : 2023-12-02 DOI: arxiv-2312.00988

Michael K. -H. Kiessling, David J. Wales

{"title":"On the global minimum of the classical potential energy for clusters bound by many-body forces","authors":"Michael K. -H. Kiessling, David J. Wales","doi":"arxiv-2312.00988","DOIUrl":"https://doi.org/arxiv-2312.00988","url":null,"abstract":"This note establishes, first of all, the monotonic increase with $N$ of the\u0000average $K$-body energy of classical $N$-body ground state configurations with\u0000$Ngeq K$ monomers that interact solely through a permutation-symmetric\u0000$K$-body potential, for any fixed integer $Kgeq 2$. For the special case $K=2$\u0000this result had previously been proved, and used successfully as a test\u0000criterion for optimality of computer-generated lists of putative ground states\u0000of $N$-body clusters for various types of pairwise interactions. Second,\u0000related monotonicity results are established for $N$-monomer ground state\u0000configurations whose monomers interact through additive mixtures of certain\u0000types of $k$-meric potentials, $kin{1,...,K}$, with $Kgeq 2$ fixed and\u0000$Ngeq K$. All the monotonicity results furnish simple necessary conditions for\u0000optimality that any pertinent list of computer-generated putative global\u0000minimum energies for $N$-monomer clusters has to satisfy. As an application,\u0000databases of $N$-body cluster energies computed with an additive mix of the\u0000dimeric Lennard-Jones and trimeric Axilrod--Teller interactions are inspected.\u0000We also address how many local minima satisfy the upper bound inferred from the\u0000monotonicity conditions, both from a theoretical and from an empirical\u0000perspective.","PeriodicalId":501259,"journal":{"name":"arXiv - PHYS - Atomic and Molecular Clusters","volume":"18 1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138522717","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

Sluggish and Chemically-Biased Interstitial Diffusion in Concentrated Solid Solution Alloys: Mechanisms and Methods 浓固溶体合金中缓慢和化学偏置的间隙扩散:机制和方法

arXiv - PHYS - Atomic and Molecular Clusters Pub Date : 2023-11-28 DOI: arxiv-2311.16727

Biao Xu, Haijun Fu, Shasha Huang, Shihua Ma, Yaoxu Xiong, Jun Zhang, Xuepeng Xiang, Wenyu Lu, Ji-Jung Kai, Shijun Zhao

{"title":"Sluggish and Chemically-Biased Interstitial Diffusion in Concentrated Solid Solution Alloys: Mechanisms and Methods","authors":"Biao Xu, Haijun Fu, Shasha Huang, Shihua Ma, Yaoxu Xiong, Jun Zhang, Xuepeng Xiang, Wenyu Lu, Ji-Jung Kai, Shijun Zhao","doi":"arxiv-2311.16727","DOIUrl":"https://doi.org/arxiv-2311.16727","url":null,"abstract":"Interstitial diffusion is a pivotal process that governs the phase stability\u0000and irradiation response of materials in non-equilibrium conditions. In this\u0000work, we study sluggish and chemically-biased interstitial diffusion in Fe-Ni\u0000concentrated solid solution alloys (CSAs) by combining machine learning (ML)\u0000and kinetic Monte Carlo (kMC), where ML is used to accurately and efficiently\u0000predict the migration energy barriers on-the-fly. The ML-kMC reproduces the\u0000diffusivity that was reported by molecular dynamics results at high\u0000temperatures. With this powerful tool, we find that the observed sluggish\u0000diffusion and the \"Ni-Ni-Ni\"-biased diffusion in Fe-Ni alloys are ascribed to a\u0000unique \"Barrier Lock\" mechanism, whereas the \"Fe-Fe-Fe\"-biased diffusion is\u0000influenced by a \"Component Dominance\" mechanism. Inspired by the mentioned\u0000mechanisms, a practical AvgS-kMC method is proposed for conveniently and\u0000swiftly determining interstitial-mediated diffusivity by only relying on the\u0000mean energy barriers of migration patterns. Combining the AvgS-kMC with the\u0000differential evolutionary algorithm, an inverse design strategy for optimizing\u0000sluggish diffusion properties is applied to emphasize the crucial role of\u0000favorable migration patterns.","PeriodicalId":501259,"journal":{"name":"arXiv - PHYS - Atomic and Molecular Clusters","volume":"20 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138522720","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

B63: the most stable bilayer structure with dual aromaticity B63:最稳定的双芳构双层结构

arXiv - PHYS - Atomic and Molecular Clusters Pub Date : 2023-11-23 DOI: arxiv-2311.13772

Jinhuang Chen, Rui Liao, Linwei Sai, Xue Wu, Jijun Zhao

{"title":"B63: the most stable bilayer structure with dual aromaticity","authors":"Jinhuang Chen, Rui Liao, Linwei Sai, Xue Wu, Jijun Zhao","doi":"arxiv-2311.13772","DOIUrl":"https://doi.org/arxiv-2311.13772","url":null,"abstract":"The emergence of the first bilayer B48, which has been both theoretically\u0000predicted and experimentally observed, as well as the recent experimental\u0000synthesis of bilayer borophene on Ag and Cu, has generated tremendous curiosity\u0000in the bilayer structure of boron clusters. However, the connection between the\u0000bilayer cluster and the bilayer borophene remains unknown. By combining a\u0000genetic algorithm and density functional theory calculations, a global search\u0000for the low-energy structures of B63 clusters was conducted, revealing that the\u0000Cs bilayer structure with three interlayer B-B bonds was the most stable\u0000bilayer structure. This structure was further examined in terms of its\u0000structural stability, chemical bonding, and aromaticity. Interestingly, the\u0000interlayer bonds exhibited electronegativity and robust aromaticity.\u0000Furthermore, the double aromaticity stemmed from diatropic currents originating\u0000from virtual translational transitions at both the sigma and pi electrons. This\u0000new boron bilayer is anticipated to enrich the concept of double aromaticity\u0000and serve as a valuable precursor for bilayer borophene.","PeriodicalId":501259,"journal":{"name":"arXiv - PHYS - Atomic and Molecular Clusters","volume":"20 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138522715","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