Download e-book for iPad: Collision Theory and Statistical Theory of Chemical by S. G. Christov

By S. G. Christov

ISBN-10: 3540100121

ISBN-13: 9783540100126

ISBN-10: 3642931421

ISBN-13: 9783642931420

Since the invention of quantum mechanics,more than fifty years ago,the thought of chemical reactivity has taken the 1st steps of its improvement. the information of the digital constitution and the homes of atoms and molecules is the root for an un­ derstanding in their interactions within the trouble-free act of any chemical approach. The expanding details during this box over the past many years has prompted the elaboration of the equipment for comparing the capability strength of the reacting platforms in addition to the production of recent tools for calculation of response probabili­ ties (or go sections) and expense constants. a precise method to those basic difficulties of theoretical chemistry in response to quan­ tum mechanics and statistical physics, notwithstanding, continues to be very unlikely even for the easiest chemical reactions. Therefore,different ap­ proximations need to be utilized in order to simplify one or the opposite part of the matter. at the present, the elemental process within the conception of chemical reactivity is composed in setting apart the motions of electrons and nu­ clei through utilising the Born-Oppenheimer adiabatic approximation to procure digital strength as an efficient capability for nuclear movement. If the aptitude strength floor is understood, one could calculate, in precept, the response chance for any given preliminary country of the method. The response price is then acquired as a standard of the response chances over all attainable preliminary states of the reacting ~artic1es. within the diversified levels of this calculational scheme extra approximations are typically introduced.

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Additional info for Collision Theory and Statistical Theory of Chemical Reactions

Example text

I) appears to be Significant in some dense-phase reactions (in particular, electrochemical processes) to be considered in Chapter IV. 36 The existence of a correlation between the classical activation energy and the reaction heat (at OOK) provides evidence for the inherent relationship between the chemical reactivity and the molecular structure or electronic state of reactants and products. CHAPTER II DYNAMICS OF MOLECULAR COLLISIONS 1. 1. G~nera1 Considerations Separation of Nuclear Motions We will first consider in detail the collision dynamics of adiabatic processes.

Then, the letters i and j may be used to represent two sets of. quantum numbers for the initial state (separated reactants) and for the final state (separated products), respectively, in which also the reduced masses (~i and ~f) and the relative velocities (vi and vf ) are generally different. The cross section can be related to the probability of the transition from an initial state i to a final state f which is calculated quite generally in the following way. ,ll. ,l~). The complete wave function ttJ (x, t) for t 00 can be represented by a superposition of the wave functions i1f(x,t) of all possible channels, including the entrance channel (f = i) which corresponds to elastic scattering.

It should be noted, however, that the width fiX of a wave packet in the general case increases with time /46c,41/, which is a consequence of the dispersion of the plane waves in the packet, having different velocities of propagation (phase velocities). II) ,t <{:~'/2 is fulfilled where lIx 2 = x 2 _ x2 and flv2 = v2 _ v2 are the mean quadratic deviations of the coordinate X and the velooity v, x and v being the wave paoket oenter and velooity , respeotively. I). Its eigenfunotions for the free motion before and after the collision are plane waves.

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Collision Theory and Statistical Theory of Chemical Reactions by S. G. Christov

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