R. Aures, K. Gericke, M. Kawasaki, C. Maul, Y. Nakano, G. Trott-Kriegeskorte, Zhenya Wang
We observed the population of extremely high non-thermal rotational states of ClO (J max = 130.5) upon photodissociation of Cl 2 O. State-resolved and isotope-specific detection of nascent ClO is performed by observing single colour (2 + 1) resonance enhanced multiphoton ionisation (REMPI) spectra following excitation in the wavelength range from 336 to 344 nm. The REMPI spectrum is assigned to the ClO(C 2 Σ – , v′ = 0 ← X 2 Π Ω , v = 0) transition. The non-thermal population of rotational states is highly inverted, peaking at J = 107.5. The photodissociation of Cl 2 O is a classical example for the pure impulsive model, as a consequence of the Cl 2 O mass distribution and a weak dependence of the upper potential energy surface on the bond angle. Cl 2 O can thus be used as clean source for laboratory generation of highly excited ClO molecules with a defined non-thermal rotational population. In kinetic studies using ClO from Cl 2 O as precursor the high rotational excitation needs to be considered carefully.
{"title":"Extreme high rotational excitation of ClO","authors":"R. Aures, K. Gericke, M. Kawasaki, C. Maul, Y. Nakano, G. Trott-Kriegeskorte, Zhenya Wang","doi":"10.1039/B108052K","DOIUrl":"https://doi.org/10.1039/B108052K","url":null,"abstract":"We observed the population of extremely high non-thermal rotational states of ClO (J max = 130.5) upon photodissociation of Cl 2 O. State-resolved and isotope-specific detection of nascent ClO is performed by observing single colour (2 + 1) resonance enhanced multiphoton ionisation (REMPI) spectra following excitation in the wavelength range from 336 to 344 nm. The REMPI spectrum is assigned to the ClO(C 2 Σ – , v′ = 0 ← X 2 Π Ω , v = 0) transition. The non-thermal population of rotational states is highly inverted, peaking at J = 107.5. The photodissociation of Cl 2 O is a classical example for the pure impulsive model, as a consequence of the Cl 2 O mass distribution and a weak dependence of the upper potential energy surface on the bond angle. Cl 2 O can thus be used as clean source for laboratory generation of highly excited ClO molecules with a defined non-thermal rotational population. In kinetic studies using ClO from Cl 2 O as precursor the high rotational excitation needs to be considered carefully.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2001-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85728109","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}
Laser vaporized Mo 2 is trapped in solid neon at 7 K and investigated by optical spectroscopy using a Fourier transform spectrometer. Besides the well known A 1 ← X 1 and a( 3 Λ) → X 1 transitions, a new NIR transition, denoted as a 3 → X 1 based on DFT calculations, is detected with the help of optical absorption and laser induced fluorescence spectroscopy. The visible A 1 ← X 1 transition of the mixed CrMo is observed for the first time in the gas phase using cavity ringdown absorption spectroscopy.
{"title":"On the dimers of the VIB group: a new NIR electronic state of Mo2","authors":"D. Kraus, M. Lorenz, V. Bondybey","doi":"10.1039/B104063B","DOIUrl":"https://doi.org/10.1039/B104063B","url":null,"abstract":"Laser vaporized Mo 2 is trapped in solid neon at 7 K and investigated by optical spectroscopy using a Fourier transform spectrometer. Besides the well known A 1 ← X 1 and a( 3 Λ) → X 1 transitions, a new NIR transition, denoted as a 3 → X 1 based on DFT calculations, is detected with the help of optical absorption and laser induced fluorescence spectroscopy. The visible A 1 ← X 1 transition of the mixed CrMo is observed for the first time in the gas phase using cavity ringdown absorption spectroscopy.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2001-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81664430","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}
The unimolecular decomposition of HClO 4 has been investigated at the G2M//B3LYP/6-311+G(3df, 2p) level of theory. Above 500 K, the decomposition process was found to depend strongly on pressure below 200 atm. The rate constants at the high- and low-pressure limits were predicted to be k 1 ∞ = 1.5 × 10 17 exp(–26500/T) s –1 and k 1 0 = 3.39 × 10 30 T –10.9 exp(–29430/T) cm 3 molecule –1 s –1 , respectively. Under the atmospheric-pressure condition, the predicted first-order rate coefficient for the temperature range 300–3000 K, k 1 = 5.0 × 10 51 T –11.64 exp(–30700/T) s –1 , agrees reasonably with experimental data obtained at 550–750 K by different experimental groups. We have also calculated the rate constants for the bimolecular reaction of OH with ClO 3 producing HClO 4 by association/stabilization and HO 2 + ClO 2 by association/fragmentation. At the high-pressure limit, the rate constants can be given as:k –1 = 3.2 × 10 –10 T 0.07 exp(–25/T) cm 3 molecule –1 s –1 and k 2 = 2.1 × 10 –10 T 0.09 exp(–18/T) cm 3 molecule – 1 s –1 , respectively, for the temperature range 300–3000 K. Under the atmospheric pressure condition, the OH + ClO 3 reaction produces predominately the HO 2 + ClO 2 products.
在G2M//B3LYP/6-311+G(3df, 2p)理论水平上研究了hclo4的单分子分解。在500k以上，发现分解过程强烈依赖于200atm以下的压力。在高压和低压极限下的速率常数分别为k1∞= 1.5 × 10 17 exp(- 26500/T) s - 1和k10 0 = 3.39 × 10 30 T - 10.9 exp(- 29430/T) cm 3分子- 1 s - 1。在常压条件下，在300 ~ 3000 K温度范围内的一阶速率系数K 1 = 5.0 × 10 51 T -11.64 exp(-30700 /T) s -1，与不同实验组在550 ~ 750 K下得到的实验数据吻合较好。我们还计算了OH与clo3的双分子反应通过缔合/稳定生成hclo4和通过缔合/碎裂生成ho2 + clo2的速率常数。在高压极限下，在300-3000 k范围内，反应速率常数分别为:k - 1 = 3.2 × 10 - 10 T 0.07 exp(- 25/T) cm 3分子- 1 s - 1和k - 2 = 2.1 × 10 - 10 T 0.09 exp(- 18/T) cm 3分子- 1 s - 1。常压条件下，OH + clo3反应主要生成ho2 + clo2产物。
{"title":"Ab initio study of ammonium perchlorate combustion initiation processes: unimolecular decomposition of perchloric acid and the related OH + ClO3 reaction","authors":"R. Zhu, M. Lin","doi":"10.1039/B109523B","DOIUrl":"https://doi.org/10.1039/B109523B","url":null,"abstract":"The unimolecular decomposition of HClO 4 has been investigated at the G2M//B3LYP/6-311+G(3df, 2p) level of theory. Above 500 K, the decomposition process was found to depend strongly on pressure below 200 atm. The rate constants at the high- and low-pressure limits were predicted to be k 1 ∞ = 1.5 × 10 17 exp(–26500/T) s –1 and k 1 0 = 3.39 × 10 30 T –10.9 exp(–29430/T) cm 3 molecule –1 s –1 , respectively. Under the atmospheric-pressure condition, the predicted first-order rate coefficient for the temperature range 300–3000 K, k 1 = 5.0 × 10 51 T –11.64 exp(–30700/T) s –1 , agrees reasonably with experimental data obtained at 550–750 K by different experimental groups. We have also calculated the rate constants for the bimolecular reaction of OH with ClO 3 producing HClO 4 by association/stabilization and HO 2 + ClO 2 by association/fragmentation. At the high-pressure limit, the rate constants can be given as:k –1 = 3.2 × 10 –10 T 0.07 exp(–25/T) cm 3 molecule –1 s –1 and k 2 = 2.1 × 10 –10 T 0.09 exp(–18/T) cm 3 molecule – 1 s –1 , respectively, for the temperature range 300–3000 K. Under the atmospheric pressure condition, the OH + ClO 3 reaction produces predominately the HO 2 + ClO 2 products.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2001-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82539367","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}
Guided by experimental findings, we develop a nuclear dynamical theory of molecular collisions that accounts quantitatively for product distributions in a wide range of inelastic and reactive processes. Two simple equations are sufficient for this purpose. The first represents the principal mechanism by which linear momentum of relative motion is converted to angular momentum via a torque arm of molecular dimension. The second is a statement of energy conservation and this (together with the requirement that products be formed in well-defined quantum states) constitutes the boundary condition within which the mechanism must operate. Boundary conditions vary widely with system and with process and give great variety to the final rotational state distributions. Both equations may be represented in velocity–angular momentum diagrams from which the origins of the characteristic features of many processes, particularly their product rotational state distributions, may be identified. Quantitative calculations reproduce experimental data over a wide range of inelastic and reactive collisions and for molecules in low-lying or highly excited states. Input data in the calculations consists of little more than atomic mass, bond length and velocity distributions (and reaction enthalpy for reactive processes). Collisional behaviour in this model is characteristic of an individual molecule and we outline the beginnings of a classification scheme that categorises molecules as good (efficient) or bad (inefficient) in terms of their ability to convert linear-to-angular momentum within the constraints appropriate to system and process. Molecules such as the hydrides of heavier elements fall into a category we term ‘eccentric’ as a result of unusual (but predictable) collisional properties.
{"title":"Molecules as products; the good, the bad and the eccentric","authors":"A. J. McCaffery, R. Marsh","doi":"10.1039/B108077F","DOIUrl":"https://doi.org/10.1039/B108077F","url":null,"abstract":"Guided by experimental findings, we develop a nuclear dynamical theory of molecular collisions that accounts quantitatively for product distributions in a wide range of inelastic and reactive processes. Two simple equations are sufficient for this purpose. The first represents the principal mechanism by which linear momentum of relative motion is converted to angular momentum via a torque arm of molecular dimension. The second is a statement of energy conservation and this (together with the requirement that products be formed in well-defined quantum states) constitutes the boundary condition within which the mechanism must operate. Boundary conditions vary widely with system and with process and give great variety to the final rotational state distributions. Both equations may be represented in velocity–angular momentum diagrams from which the origins of the characteristic features of many processes, particularly their product rotational state distributions, may be identified. Quantitative calculations reproduce experimental data over a wide range of inelastic and reactive collisions and for molecules in low-lying or highly excited states. Input data in the calculations consists of little more than atomic mass, bond length and velocity distributions (and reaction enthalpy for reactive processes). Collisional behaviour in this model is characteristic of an individual molecule and we outline the beginnings of a classification scheme that categorises molecules as good (efficient) or bad (inefficient) in terms of their ability to convert linear-to-angular momentum within the constraints appropriate to system and process. Molecules such as the hydrides of heavier elements fall into a category we term ‘eccentric’ as a result of unusual (but predictable) collisional properties.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2001-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73758279","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}
Geraint Williams, H. McMurray, D. Hayman, P. Morgan
The kinetics and mechanism of filiform corrosion occurring on polymer coated AA2024-T3 aluminium alloy are investigated using a scanning Kelvin probe technique (SKPT). Repeated scanning by SKPT is used to generate a time-lapse animation showing the dynamic evolution of localised free corrosion potential (E corr ) patterns. E corr values in the head region of propagating filaments are up to 150 mV lower that the intact polymer coated surface, indicating local depassivation. However, E corr values in the filament tail are ca. 100 mV higher than background, indicating superpassivation. Spatial analysis of instantaneous E corr distributions indicates that anodic metal dissolution is concentrated at the leading edge, and cathodic oxygen reduction at the trailing edge, of active filament heads. Temporal analysis of time-dependent E corr distributions shows that filaments propagate at a constant speed and do not intersect.
{"title":"Time-lapse potentiometric imaging of active filiform corrosion using a scanning Kelvin probe technique","authors":"Geraint Williams, H. McMurray, D. Hayman, P. Morgan","doi":"10.1039/B100835H","DOIUrl":"https://doi.org/10.1039/B100835H","url":null,"abstract":"The kinetics and mechanism of filiform corrosion occurring on polymer coated AA2024-T3 aluminium alloy are investigated using a scanning Kelvin probe technique (SKPT). Repeated scanning by SKPT is used to generate a time-lapse animation showing the dynamic evolution of localised free corrosion potential (E corr ) patterns. E corr values in the head region of propagating filaments are up to 150 mV lower that the intact polymer coated surface, indicating local depassivation. However, E corr values in the filament tail are ca. 100 mV higher than background, indicating superpassivation. Spatial analysis of instantaneous E corr distributions indicates that anodic metal dissolution is concentrated at the leading edge, and cathodic oxygen reduction at the trailing edge, of active filament heads. Temporal analysis of time-dependent E corr distributions shows that filaments propagate at a constant speed and do not intersect.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2001-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81690802","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}
Priyabrata Mukherjee, C. Patra, R. Kumar, M. Sastry
There is tremendous current interest in the generation of nano-hybrid materials using silicate mesoporous materials. We describe herein a new process for the synthesis of gold nanoparticle–amine functionalized MCM-41 hybrid materials by the spontaneous reduction of chloroaurate ions within the silicate matrix. The gold nanoparticles thus formed are bound to the pores of the MCM-41 framework by amine functional groups and show excellent catalytic activity in hydrogenation reactions.
{"title":"Entrapment and catalytic activity of gold nanoparticles in amine-functionalized MCM-41 matrices synthesized by spontaneous reduction of aqueous chloroaurate ions","authors":"Priyabrata Mukherjee, C. Patra, R. Kumar, M. Sastry","doi":"10.1039/B101056P","DOIUrl":"https://doi.org/10.1039/B101056P","url":null,"abstract":"There is tremendous current interest in the generation of nano-hybrid materials using silicate mesoporous materials. We describe herein a new process for the synthesis of gold nanoparticle–amine functionalized MCM-41 hybrid materials by the spontaneous reduction of chloroaurate ions within the silicate matrix. The gold nanoparticles thus formed are bound to the pores of the MCM-41 framework by amine functional groups and show excellent catalytic activity in hydrogenation reactions.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2001-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75266890","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}
D. Wu, Yong Xie, B. Ren, J. W. Yan, B. Mao, Z. Tian
Surface enhanced Raman spectra (SERS) of adsorbed species from a bare cobalt (Co) bulk electrode were observed for the first time with confocal Raman microscopy. A combined AFM, Raman and electrochemical study shows that a proper roughening procedure is vitally important for obtaining good-quality surface Raman spectra from the Co electrode. The surface enhancement factor ranges from 2 to 3 orders of magnitude, depending critically on the surface roughening procedure. The present study provides a bright prospect for the wide investigation of systems of practical application.
{"title":"Surface enhanced Raman scattering from bare cobalt electrode surfaces","authors":"D. Wu, Yong Xie, B. Ren, J. W. Yan, B. Mao, Z. Tian","doi":"10.1039/B105667K","DOIUrl":"https://doi.org/10.1039/B105667K","url":null,"abstract":"Surface enhanced Raman spectra (SERS) of adsorbed species from a bare cobalt (Co) bulk electrode were observed for the first time with confocal Raman microscopy. A combined AFM, Raman and electrochemical study shows that a proper roughening procedure is vitally important for obtaining good-quality surface Raman spectra from the Co electrode. The surface enhancement factor ranges from 2 to 3 orders of magnitude, depending critically on the surface roughening procedure. The present study provides a bright prospect for the wide investigation of systems of practical application.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2001-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73301946","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}
Non-photochemical spectral hole-burning in the 2 E← 4 A 2 transition of crystalline NaMgAl(oxalate) 3 ·9H 2 O∶Cr(III) and its temperature dependence is reported and a hole-burning mechanism is proposed. This is the first report of non-photochemical hole-burning in the 2 E← 4 A 2 transition of chromium(III) in a crystal.
{"title":"Non-photochemical spectral hole-burning in the 2E←4A2 transition of crystalline NaMgAl(oxalate)3·9H2O∶Cr(III)","authors":"M. L. Lewis, H. Riesen","doi":"10.1039/B110096C","DOIUrl":"https://doi.org/10.1039/B110096C","url":null,"abstract":"Non-photochemical spectral hole-burning in the 2 E← 4 A 2 transition of crystalline NaMgAl(oxalate) 3 ·9H 2 O∶Cr(III) and its temperature dependence is reported and a hole-burning mechanism is proposed. This is the first report of non-photochemical hole-burning in the 2 E← 4 A 2 transition of chromium(III) in a crystal.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2001-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78984018","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}
I. McKenzie, B. Addison-Jones, J. Brodovitch, K. Ghandi, P. W. Percival
The radical formed by muonium addition to diketene has been studied by transverse field muon spin rotation (TF-µSR) and muon avoided level-crossing resonance (µALCR). The TF-µSR spectrum shows that muonium adds to only one site in diketene, and it is clear from the µALCR spectrum that the radical product contains two inequivalent sets of protons. The muon and proton hyperfine coupling constants (hfcs) were determined at several temperatures between 280 and 362 K. The muon hfc falls with increasing temperature, one proton hfc increases, and the other remains constant. The magnitude and temperature dependence of the hfcs support assignment of the 4-muonomethyl-oxetan-2-on-4-yl radical. Density functional calculations were performed to model the temperature dependence of the hfcs. The results are consistent with a preferred conformation of the muoniated methyl group in which the C–Mu bond eclipses the orbital containing the unpaired electron.
{"title":"Structure and dynamics of the Mu adduct of diketene","authors":"I. McKenzie, B. Addison-Jones, J. Brodovitch, K. Ghandi, P. W. Percival","doi":"10.1039/B110704F","DOIUrl":"https://doi.org/10.1039/B110704F","url":null,"abstract":"The radical formed by muonium addition to diketene has been studied by transverse field muon spin rotation (TF-µSR) and muon avoided level-crossing resonance (µALCR). The TF-µSR spectrum shows that muonium adds to only one site in diketene, and it is clear from the µALCR spectrum that the radical product contains two inequivalent sets of protons. The muon and proton hyperfine coupling constants (hfcs) were determined at several temperatures between 280 and 362 K. The muon hfc falls with increasing temperature, one proton hfc increases, and the other remains constant. The magnitude and temperature dependence of the hfcs support assignment of the 4-muonomethyl-oxetan-2-on-4-yl radical. Density functional calculations were performed to model the temperature dependence of the hfcs. The results are consistent with a preferred conformation of the muoniated methyl group in which the C–Mu bond eclipses the orbital containing the unpaired electron.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2001-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74524486","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}
The behaviour of a model glass forming liquid is analyzed for a range of densities, with a focus on the temperature interval where the liquid begins to display non-Arrhenius temperature dependence on relaxation γ. Through analyzing the dynamics along with the properties of local potential energy minima sampled by the liquid, a crossover or onset temperature Ts is identified, below which the liquid manifests slow dynamics, and a change in the character of typical local potential energy minima
{"title":"Onset temperature of slow dynamics in glass forming liquids","authors":"S. Sastry","doi":"10.1039/B008749L","DOIUrl":"https://doi.org/10.1039/B008749L","url":null,"abstract":"The behaviour of a model glass forming liquid is analyzed for a range of densities, with a focus on the temperature interval where the liquid begins to display non-Arrhenius temperature dependence on relaxation γ. Through analyzing the dynamics along with the properties of local potential energy minima sampled by the liquid, a crossover or onset temperature Ts is identified, below which the liquid manifests slow dynamics, and a change in the character of typical local potential energy minima","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2000-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84921813","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}
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