Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 11
Get Book Here
Book Description
This report discusses research in the collision dynamics of translationally hot atoms, with funding with DOE for the project ''Single-Collision Studies of Hot Atom Energy Transfer and Chemical Reaction, '' Grant Number DE-FG03-85ER13453. The work reported here was done during the period September 9, 1988 through October 31, 1991. During this period this DOE-funded work has been focused on several different efforts: (1) experimental studies of the state-to-state dynamics of the H + RH --> H2 R reactions where RH is CH4, C2H6, or C3H, (2) theoretical (quasiclassical trajectory) studies of hot hydrogen atom collision dynamics, (3) the development of photochemical sources of translationally hot molecular free radicals and characterization of the high resolution CARS spectroscopy of molecular free radicals, (4) the implementation of stimulated Raman excitation (SRE) techniques for the preparation of vibrationally state-selected molecular reactants.
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 11
Get Book Here
Book Description
This report discusses research in the collision dynamics of translationally hot atoms, with funding with DOE for the project Single-Collision Studies of Hot Atom Energy Transfer and Chemical Reaction, '' Grant Number DE-FG03-85ER13453. The work reported here was done during the period September 9, 1988 through October 31, 1991. During this period this DOE-funded work has been focused on several different efforts: (1) experimental studies of the state-to-state dynamics of the H + RH --> H2 R reactions where RH is CH4, C2H6, or C3H, (2) theoretical (quasiclassical trajectory) studies of hot hydrogen atom collision dynamics, (3) the development of photochemical sources of translationally hot molecular free radicals and characterization of the high resolution CARS spectroscopy of molecular free radicals, (4) the implementation of stimulated Raman excitation (SRE) techniques for the preparation of vibrationally state-selected molecular reactants.
Author: J.J. Valentini
Publisher:
ISBN:
Category :
Languages : en
Pages : 0
Get Book Here
Book Description
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 3
Get Book Here
Book Description
The dynamics of the H + RH --> H2 + R (RH=CH4, C2H6, C3H, CHCl3) were studied.
Author: S. G. Christov
Publisher: Springer Science & Business Media
ISBN: 3642931421
Category : Science
Languages : en
Pages : 336
Get Book Here
Book Description
Since the discovery of quantum mechanics,more than fifty years ago,the theory of chemical reactivity has taken the first steps of its development. The knowledge of the electronic structure and the properties of atoms and molecules is the basis for an un derstanding of their interactions in the elementary act of any chemical process. The increasing information in this field during the last decades has stimulated the elaboration of the methods for evaluating the potential energy of the reacting systems as well as the creation of new methods for calculation of reaction probabili ties (or cross sections) and rate constants. An exact solution to these fundamental problems of theoretical chemistry based on quan tum mechanics and statistical physics, however, is still impossible even for the simplest chemical reactions. Therefore,different ap proximations have to be used in order to simplify one or the other side of the problem. At present, the basic approach in the theory of chemical reactivity consists in separating the motions of electrons and nu clei by making use of the Born-Oppenheimer adiabatic approximation to obtain electronic energy as an effective potential for nuclear motion. If the potential energy surface is known, one can calculate, in principle, the reaction probability for any given initial state of the system. The reaction rate is then obtained as an average of the reaction probabilities over all possible initial states of the reacting ~artic1es. In the different stages of this calculational scheme additional approximations are usually introduced.
Author: Richard Barry Bernstein
Publisher: Springer
ISBN:
Category : Science
Languages : en
Pages : 816
Get Book Here
Book Description
The broad field of molecular collisions is one of considerable current interest, one in which there is a great deal of research activity, both experi mental and theoretical. This is probably because elastic, inelastic, and reactive intermolecular collisions are of central importance in many of the fundamental processes of chemistry and physics. One small area of this field, namely atom-molecule collisions, is now beginning to be "understood" from first principles. Although the more general subject of the collisions of polyatomic molecules is of great im portance and intrinsic interest, it is still too complex from the viewpoint of theoretical understanding. However, for atoms and simple molecules the essential theory is well developed, and computational methods are sufficiently advanced that calculations can now be favorably compared with experimental results. This "coming together" of the subject (and, incidentally, of physicists and chemists !), though still in an early stage, signals that the time is ripe for an appraisal and review of the theoretical basis of atom-molecule collisions. It is especially important for the experimentalist in the field to have a working knowledge of the theory and computational methods required to describe the experimentally observable behavior of the system. By now many of the alternative theoretical approaches and computational procedures have been tested and intercompared. More-or-Iess optimal methods for dealing with each aspect are emerging. In many cases working equations, even schematic algorithms, have been developed, with assumptions and caveats delineated.
Author: Open University
Publisher:
ISBN:
Category : Chemical kinetics
Languages : en
Pages : 68
Get Book Here
Book Description
Author: Kilyoung Kim
Publisher:
ISBN:
Category :
Languages : en
Pages : 216
Get Book Here
Book Description
This research is focused on single-collision energy transfer events between highly vibrationally excited benzene-like donor molecules and small bath molecules, CO2 and N2O in the vibrational ground level. Measuring how much energy is transferred from donors to bath molecules was accomplished by probing bath molecules scattered into specific-rotational states using a tunable dv=0.0003 cm-1 solid state diode laser. The normalized energy transfer probability distribution function, P(E,E'), determined from energy gain information, is very useful in comparing collisional energy transfer efficiency between various collision systems. P(E,E') is also used to investigate the effects of donor and bath physical properties on collisional energy transfer. The first chapter details the C6H5F-CO2 system, which is the basis of a study on the effect of donor fluorination on strong collision energy transfer. The second chapter is about all fluorobenzene-CO2 systems, which investigates the effect of excess vibrational excitation energy of donors on supercollision energy transfer efficiency as well as donor fluorination effect. The third chapter focuses on how the physical properties of bath molecules affect supercollision energy transfer by measuring state-specific energy gain of N2O scattered into 0000, J=59-75. Instead of CO2, N2O was used as a bath molecule with a pyrazine donor to compare energy gain results of bath molecules with somewhat different physical properties. N2O and CO2 are isoelectronic and have similar mass, but N2O has a small dipole moment. Comparison of P(E,E') obtained from pyrazine-CO2, -N2O, -DCl, and -H2O systems helps to elucidate the effect of the bath physical properties on supercollision energy transfer efficiency. The last chapter is dedicated to the extension of the measurement range of N2O energy gain to the mid J states (J=37-75). In this chapter I discuss reliability of P(E,E') obtained from only high J tail as well as the correction of overall energy transfer rate constant.
Author:
Publisher:
ISBN:
Category : Aeronautics
Languages : en
Pages : 702
Get Book Here
Book Description
Author: Kilyoung Kim
Publisher:
ISBN:
Category :
Languages : en
Pages : 0
Get Book Here
Book Description
This research is focused on single-collision energy transfer events between highly vibrationally excited benzene-like donor molecules and small bath molecules, CO2 and N2O in the vibrational ground level. Measuring how much energy is transferred from donors to bath molecules was accomplished by probing bath molecules scattered into specific-rotational states using a tunable dv=0.0003 cm-1 solid state diode laser. The normalized energy transfer probability distribution function, P(E, E'), determined from energy gain information, is very useful in comparing collisional energy transfer efficiency between various collision systems. P(E, E') is also used to investigate the effects of donor and bath physical properties on collisional energy transfer. The first chapter details the C6H5F-CO2 system, which is the basis of a study on the effect of donor fluorination on strong collision energy transfer. The second chapter is about all fluorobenzene-CO2 systems, which investigates the effect of excess vibrational excitation energy of donors on supercollision energy transfer efficiency as well as donor fluorination effect. The third chapter focuses on how the physical properties of bath molecules affect supercollision energy transfer by measuring state-specific energy gain of N2O scattered into 0000, J=59-75. Instead of CO2, N2O was used as a bath molecule with a pyrazine donor to compare energy gain results of bath molecules with somewhat different physical properties. N2O and CO2 are isoelectronic and have similar mass, but N2O has a small dipole moment. Comparison of P(E, E') obtained from pyrazine-CO2, -N2O, -DCl, and -H2O systems helps to elucidate the effect of the bath physical properties on supercollision energy transfer efficiency. The last chapter is dedicated to the extension of the measurement range of N2O energy gain to the mid J states (J=37-75). In this chapter I discuss reliability of P(E, E') obtained from only high J tail as well as the correction of overall energy transfer rate constant.
