Faraday Discussions of The Chemical Society最新文献

Solvation. 溶剂化作用。

Faraday Discussions of The Chemical Society Pub Date : 2021-01-01 DOI: 10.1142/9789811228902_0012

I. Adamovič

引用次数: 27

List of Posters 海报一览表

Faraday Discussions of The Chemical Society Pub Date : 2009-02-10 DOI: 10.1039/9781847559319-00405

G. John, Thompson K. Clive

引用次数: 0

Quantum-dynamical characterization of reactive transition states 反应跃迁态的量子动力学表征

Faraday Discussions of The Chemical Society Pub Date : 1991-01-01 DOI: 10.1039/DC9919100289

D. Chatfield, R. Friedman, D. Truhlar, D. Schwenke

引用次数: 57

Coherence and transients in photodissociation with short pulses 短脉冲光解的相干性和瞬态

Faraday Discussions of The Chemical Society Pub Date : 1991-01-01 DOI: 10.1039/DC9919100249

H. Metiu

引用次数: 10

Diffuse structures and periodic orbits in the photodissociation of small polyatomic molecules 小多原子分子光解的扩散结构和周期轨道

Faraday Discussions of The Chemical Society Pub Date : 1991-01-01 DOI: 10.1039/DC9919100031

R. Schinke, K. Weide, B. Heumann, V. Engel

{"title":"Diffuse structures and periodic orbits in the photodissociation of small polyatomic molecules","authors":"R. Schinke, K. Weide, B. Heumann, V. Engel","doi":"10.1039/DC9919100031","DOIUrl":"https://doi.org/10.1039/DC9919100031","url":null,"abstract":"The relation of diffuse vibrational structures in UV-absorption spectra of (small) polyatomic molecules and internal vibrational motion in excited electronic states are investigated. The method of choice is the propagation of time-dependent wavepackets with the autocorrelation function serving as the link between the energy dependence of the spectrum and the time dependence of the molecular motion in the excited electronic state. For the purpose of this paper we characterize diffuse structures as very short-lived resonances with ‘lifetimes’ of the order of at most one internal vibrational period. In particular, we study a model system for the photodissociation of symmetric triatomic molecules ABA such as H2O, CO2 and O3, the photodissociation of H2O in the second continuum, and the fragmentation of H2S. The existence of unstable periodic orbits and their influence on the dissociation dynamics is especially elucidated. In the case of H2S we demonstrate that the diffuse absorption structures are caused by symmetric stretch motion in a binding state which is strongly coupled to a dissociative state. Diffuse structures can be regarded as very broad resonances in excited electronic states. They manifest transition-state spectroscopy in the original sense of the word.","PeriodicalId":12210,"journal":{"name":"Faraday Discussions of The Chemical Society","volume":"70 1","pages":"31-46"},"PeriodicalIF":0.0,"publicationDate":"1991-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75130289","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: 22

Observation of the reactive potential-energy surface of the Ca–HX* system through van der Waals excitation 通过范德华激发观察Ca-HX *体系的反应势能面

Faraday Discussions of The Chemical Society Pub Date : 1991-01-01 DOI: 10.1039/DC9919100191

B. Soep, C. J. Whitham, A. Keller, J. Visticot

引用次数: 55

Product rotational alignment for the reaction O(3P)+ CS(X 1Σ+)→ CO(X 1Σ+)+ S(3P) O(3P)+ CS(X 1Σ+)→CO(X 1Σ+)+ S(3P)反应的产物旋转对准

Faraday Discussions of The Chemical Society Pub Date : 1991-01-01 DOI: 10.1039/DC9919100079

F. Green, G. Hancock, A. Orr-Ewing

{"title":"Product rotational alignment for the reaction O(3P)+ CS(X 1Σ+)→ CO(X 1Σ+)+ S(3P)","authors":"F. Green, G. Hancock, A. Orr-Ewing","doi":"10.1039/DC9919100079","DOIUrl":"https://doi.org/10.1039/DC9919100079","url":null,"abstract":"Rotational alignment of the CO(X 1Σ+, v′= 14) product of the O(3P)+ CS(X 1Σ+) reaction has been measured relative to the velocity vector k of the reagents. O(3P) atoms were produced with k aligned in the laboratory frame by pulsed laser photolysis of NO2, and the CO product was detected by polarised laser-induced fluorescence. Transformation of the measured laboratory-frame rotational alignments to the required values of the alignment parameter 〈P2(J′·k)〉 were carried out using previously determined values of the translational anisotropy for the photodissociation of NO2, making allowances for both the thermal distribution of CS radicals and the spread of recoil energies of the O-atom fragment. Values of 〈P2(J′·k)〉 were measured for J′ between 12 and 35, and found to be close to zero to within the range 0 ± 0.25, with the mean value being slightly positive. Measurements of the Doppler profiles of the transitions are in qualitative agreement with those predicted for an isotropic distribution of product velocities about the k direction. These preliminary results illustrate the scope of laser based methods of extracting quantum-state-resolved data on scattering dynamics under experimental conditions which do not involve the use of molecular beam methods.","PeriodicalId":12210,"journal":{"name":"Faraday Discussions of The Chemical Society","volume":"90 1","pages":"79-90"},"PeriodicalIF":0.0,"publicationDate":"1991-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80336313","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: 34

Negative-ion photodetachment as a probe of bimolecular transition states: the F + H2 reaction 负离子光脱离作为双分子过渡态的探针:F + H2反应

Faraday Discussions of The Chemical Society Pub Date : 1991-01-01 DOI: 10.1039/DC9919100005

A. Weaver, D. Neumark

引用次数: 47

State-to-state photodissociation dynamics in formic acid 甲酸的状态间光解动力学

Faraday Discussions of The Chemical Society Pub Date : 1991-01-01 DOI: 10.1039/DC9919100063

M. Brouard, J. Simons, J.‐X. Wang

引用次数: 26

Quantum theory of laser catalysis in one and three dimensions 一维和三维激光催化的量子理论

Faraday Discussions of The Chemical Society Pub Date : 1991-01-01 DOI: 10.1039/DC9919100271

T. Seideman, J. Krause, M. Shapiro

{"title":"Quantum theory of laser catalysis in one and three dimensions","authors":"T. Seideman, J. Krause, M. Shapiro","doi":"10.1039/DC9919100271","DOIUrl":"https://doi.org/10.1039/DC9919100271","url":null,"abstract":"A theory of the laser catalysis of the H + H2 exchange reaction in the collinear configuration and in three dimensions is presented. The collinear H + H2 system in a strong laser field is treated by a method composed of a converged coupled channels expansion for the non-radiative processes, coupled with an exact partitioning technique for the interaction with the radiation. The method enables computations to be performed for an arbitrary number of field-intensities with very little effort beyond that required for a single-intensity computation.By studying the optical reactive line-shapes as a function of the scattering energy, the signature of the scattering resonances on optically induced reaction is unravelled. It is shown that when the collision energy is tuned to a resonance, laser catalysis results in selective vibrational excitation of the product H2 molecule. Implications of this effect for past and future experiments are discussed.A three-dimensional theory based on the same exact partitioning technique is then presented. In this case, the bound–free scattering amplitudes, which serve as input to the theory, are obtained by assuming separability in terms of a hindered-rotor vibrationally adiabatic basis. We use the theory to compute reactive differential and integral laser-catalysis cross-sections. We study the laser intensity dependence of the reactivity, the role played by isolated and overlapping power-broadened resonances and how the angle of the relative velocities of the reagents affects the reactivity.","PeriodicalId":12210,"journal":{"name":"Faraday Discussions of The Chemical Society","volume":"4 1","pages":"271-288"},"PeriodicalIF":0.0,"publicationDate":"1991-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85600704","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: 6