By Douglas W. Henderson
ISBN-10: 0126819068
ISBN-13: 9780126819069
Theoretical Chemistry: thought of Scattering: Papers in Honor of Henry Eyring, quantity 6, half A covers the facets of reactive and nonreactive scattering. The booklet discusses the functions of classical trajectory to reactive scattering and the exact quantum calculations of reactive structures. The textual content additionally describes the fluctuations in chemically reacting structures, in addition to the coupling of electronically adiabatic states in atomic and molecular collisions. Chemists, physicists, humans eager about the examine of the speculation of scattering, and scholars taking comparable classes will locate the e-book valuable.
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Extra resources for Theoretical Chemistry. Theory of Scattering: Papers in Honor of Henry Eyring
Sample text
Very little D F product is formed with vibrational energy in excess of the ν' — 4 threshold, and the peak of the distribution occurs between the highest two allowed vibrational states. Comparison of this distribution with Fig. 2 of Whitlock and Muckerman (1974) shows that, as narrow as the present distribution is, it is considerably broader than that from collinear calculations at the same relative energy. 2. 0 kcal mole" . The QT results reported by Ding et al (1973) show an interesting effect on the temperature dependence of (fv>} from separately varied translationalrotational temperature and vibrational temperature of reactants.
There are, of course, uncertainties with respect to electronic excitation, and even ionization, which to date have largely been ignored, but in all likelihood the QT method will be one of the major tools (and the major theoretical tool) for future investigations of highenergy reactions. C. PRODUCT DISTRIBUTIONS The primary reason for studying the F + H 2 system so extensively, both theoretically and experimentally, is that most of the energy available to the products of the reaction is channeled into HF vibration.
12. Probability densities for various gR. 0 kcal m o l e for the reactions: (a) F + H 2 (v = 0, J = 1) H F + H ; (b) F + D 2 (v = 0, J = 1) -+ D F + D ; ( c ) F + H D (ν = 0, J = 1) - H F + D ; a n d ( d ) F + H D (ν = 0, J = 1) - D F + H. Also s h o w n are the c o n t i n u o u s R R H O " p r i o r " probability densities (line segments) binned over the s a m e gR. intervals as the quasi-classical trajectory results. Arrows in each panel indicate the m i n i m u m and m a x i m u m values of gR.
Theoretical Chemistry. Theory of Scattering: Papers in Honor of Henry Eyring by Douglas W. Henderson
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