Studies Of Transition States And Radicals By Negative Ion Photodetachment
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Studies of Transition States and Radicals by Negative Ion Photodetachment
| Author | : |
| Publisher | : |
| Total Pages | : 504 |
| Release | : 1991 |
| Genre | : |
| ISBN | : |
Negative ion photodetachment is a versatile tool for the production and study of transient neutral species such as reaction intermediates and free radicals. Photodetachment of the stable XHY− anion provides a direct spectroscopic probe of the transition state region of the potential energy surface for the neutral hydrogen transfer reaction X + HY --> XH + Y, where X and Y are halogen atoms. The technique is especially sensitive to resonances, which occur at a specific energy, but the spectra also show features due to direct scattering. We have used collinear adiabatic simulations of the photoelectron spectra to evaluate trail potential energy surfaces for the biomolecular reactions and have extended the adiabatic approach to three dimensions and used it to evaluate empirical potential energy surfaces for the I + Hl and Br + HI reactions. In addition, we have derived an empirical, collinear potential energy surface for the Br + HBr reaction that reproduces our experimental results and have extended this surface to three dimensions. Photodetachment of a negative ion can be also used to study neutral free radicals. We have studied the vibrational and electronic spectroscopy of CH2NO2 by photoelectron spectroscopy of CH2NO2−, determining the electron affinity of CH2NO2, gaining insight on the bonding of the 2B1 ground state and observing the 2A2 excited state for the first time. Negative ion photodetachment also provides a novel and versatile source of mass-selected, jet-cooled free radicals. We have studied the photodissociation of CH2NO2 at 270, 235, and 208 nm, obtaining information on the dissociation products by measuring the kinetic energy release in the photodissociation.
Studies of Transition States, Clusters, and Radicals by Negative Ion Photodetachment and Photodissociation
| Author | : |
| Publisher | : |
| Total Pages | : 7 |
| Release | : 2006 |
| Genre | : |
| ISBN | : |
Our AFOSR-supported research during the last three years focused on several experimental programs at the interface of ion spectroscopy and molecular reaction dynamics. We have developed a new method for high resolution photodetachment spectroscopy of negative ions based on photoelectron imaging (SEVI, or Slow photoElectron Velocity-map Imaging) and applied it to simple test systems as well as a pre-reactive van der Waals complex. We have measured photoelectron spectra of solvated transition state precursor anions, and used the vibrational structure in these spectra to infer to effect of various solvents on the strong hydrogen bond in the anion core. This work led to a series of experiments in which we measured the infrared spectra of several strongly hydrogen-bonded anions and the protonated water dimer H5O2+. These experiments were performed on the Free Electron Laser for Infrared experiments (FELIX) which produces high power, tunable infrared pulses over a broad spectral range, enabling the first measurements of the low (
Scientific and Technical Aerospace Reports
| Author | : |
| Publisher | : |
| Total Pages | : 538 |
| Release | : 1995 |
| Genre | : Aeronautics |
| ISBN | : |
Lists citations with abstracts for aerospace related reports obtained from world wide sources and announces documents that have recently been entered into the NASA Scientific and Technical Information Database.
Transition State Spectroscopy by Photodetachment of Vibrationally Excited Atoms
| Author | : |
| Publisher | : |
| Total Pages | : 8 |
| Release | : 1997 |
| Genre | : |
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The research supported by this grant centers on the spectroscopy and dynamics of a variety of transient species including transition states, clusters, and free radicals. These species lie at the heart of many chemical processes, and our experiments have provided unprecedented insight into their nature. The novel feature of this program is that negative ion spectroscopy is used as the basic experimental tool in all of these experiments, because in many cases negative ions provide the only way to generate the transient species of interest in a reasonably well-defined manner. The projects described fall into three categories: (a) spectroscopy of the transition state and reactive intermediates for neutral, bimolecular reactions, (b) the spectroscopy and electron detachment dynamics of carbon cluster anions, and (c) studies of size-selected, weakly bound anion and neutral clusters.
Study of Radicals, Clusters and Transition State Species by Anion Photoelectron Spectroscopy
| Author | : |
| Publisher | : |
| Total Pages | : 481 |
| Release | : |
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Free radicals, elemental and van der Waals clusters and transition state species for bimolecular chemical reactions are investigated using anion photoelectron spectroscopy. Several low-lying electronic states of ozone have been identified via photoelectron spectroscopy of O3−. A characterization of these states is important to models for atmospheric ozone reaction kinetics. The fluoroformyloxyl radical, FCO2, has been investigated, providing vibrational frequencies and energies for two electronic states. The technique has also been employed to make the first direct observation and characterization of the NNO2 molecule. Several electronic states are observed for this species which is believed to play a role as a reactive intermediate in the N + NO2 reaction. The experimental results for all three of these radicals are supplemented by ab initio investigations of their molecular properties. The clusters investigations include studies of elemental carbon clusters (C2− - C11−), and van der Waals clusters (X−(CO2){sub n}, X = I, Br, Cl; n (less-than or equal to) 13 and I− (N2O){sub n=1--11}). Primarily linear clusters are observed for the smaller carbon clusters, while the spectra of the larger clusters contain contribution from cyclic anion photodetachment. Very interesting ion-solvent interactions are observed in the X−(CO2)n clusters. The transition state regions for several bimolecular chemical reactions have also been investigated by photodetachment of a negative ion precursor possessing a geometry similar to that of the transition state species. These spectra show features which are assigned to motions of the unstable neutral complex existing between reactants and products.
Advances in Physical Organic Chemistry
| Author | : |
| Publisher | : Academic Press |
| Total Pages | : 232 |
| Release | : 2017-11-16 |
| Genre | : Science |
| ISBN | : 0128121971 |
Advances in Physical Organic Chemistry, Volume 51, the latest release in the series, is the definitive resource for authoritative reviews of work in physical organic chemistry. It provides a valuable source of information for not only physical organic chemists applying their expertise to both novel and traditional problems, but also for non-specialists across diverse areas who identify a physical organic component in their approach to research. Its hallmark is a quantitative, molecular level understanding of phenomena across a diverse range of disciplines. Reviews the application of quantitative and mathematical methods to help readers understand chemical problems Provides the chemical community with authoritative and critical assessments of the many aspects of physical organic chemistry Covers organic, organometallic, bioorganic, enzymes, and materials topics Presents the only regularly published resource for reviews in physical organic chemistry Written by authoritative experts who cover a wide range of topics that require a quantitative, molecular-level understanding of phenomena across a diverse range of disciplines
Reviews in Computational Chemistry, Volume 30
| Author | : Abby L. Parrill |
| Publisher | : John Wiley & Sons |
| Total Pages | : 404 |
| Release | : 2017-04-10 |
| Genre | : Science |
| ISBN | : 1119355435 |
The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling. • Provides background and theory, strategies for using the methods correctly, pitfalls to avoid, applications, and references • Contains updated and comprehensive compendiums of molecular modeling software that list hundreds of programs, services, suppliers and other information that every chemist will find useful • Includes detailed indices on each volume help the reader to quickly discover particular topics • Uses a tutorial manner and non-mathematical style, allowing students and researchers to access computational methods outside their immediate area of expertise
