Collision Theory and Statistical Theory of Chemical Reactions

Christov, S. G.

doi:10.1007/978-3-642-93142-0

Cited by 75 publications

(38 citation statements)

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“…This provides the possibility of comparing the stochastic theory with the exact dynamic theory as developed by the author in Ref. 11. In previous articles w x 2,3 , this comparison was made using the Ž .…”

Section: Discussionmentioning

confidence: 99%

Two approaches to stochastic rate theory

Christov¹

1997

Int. J. Quant. Chem.

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ABSTRACT:A comparison is made between two approaches to a Kramers-type reaction rate theory. The usual one is based on a linear coupling model between a particle and the medium oscillators. Use is made of two different separable reaction coordinates in the absence and presence of coupling, respectively. A more general model consists of Ž . assuming an arbitrary nonlinear coupling between the reactant and medium, making Ž . use of a single curvilinear reaction coordinate of the entire many-dimensional system Ž . reactant q medium . A comparison with the exact dynamic rate theory is made, showing its equivalence with the generalized stochastic theory.

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Section: Discussionmentioning

confidence: 99%

Two approaches to stochastic rate theory

Christov¹

1997

Int. J. Quant. Chem.

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“…v- ( 9 ) where the barrier frequency w ; is given by the equation [9] corresponding to (8) which holds for E(P)/2Cq >> 1, i.e., w ; > w q . Taking into account that (8) and (20), it follows the important relation…”

Section: Bilinear Coupling: First Casementioning

confidence: 99%

“…z -1); and Ci, the particle-medium coupling constants. To treat both adiabatic and nonadiabatic processes, the particle potential Vo(x) is expressed by equations [7,8] (2) …”

Section: Bilinear Coupling: First Casementioning

confidence: 99%

Two types of Kramers rate equations for reactions in condensed media

Christov

1994

Int J of Quantum Chemistry

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Two cases of bilinear coupling of a particle to a medium are compared. They differ in that one of the mediums does not modify the particle potential, whereas the other does. Two corresponding Kramers-type rate equations for adiabatic reactions are derived directly from a dynamic rate theory and interpreted from the view of the stochastic theory. Both equations become identical in the weak coupling limit. Their relations to transition-state theory are also discussed. Corresponding results for nonadiabatic reactions are considered.

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“…Using the interrelation between reaction rate and small polaron theories, an independent calculation of the lowest band rotational frequency could be made [11]:…”

Section: Numerical Estimatesmentioning

confidence: 99%

Magnetic moments of hindered rotators by off‐center impurity ions

Andreev

Georgiev

Mladenova

et al. 2002

Int J of Quantum Chemistry

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ABSTRACT:Off-center impurity ions in solids often perform rotations around their regular lattice sites. Unlike quasifree rotors with rotational line spectra subject to textbook attention in quantum mechanics, the off-center species are hindered rotors with spectra quantized in rotational bands. These bands occur because of tunneling through barriers arising along the orbital path. For an off-center ion rotating along a planar orbit, such as the Li ϩ impurity nearest-neighboring an F center in alkali halide, the hindered rotation will give rise to specific magnetic moments that couple to and quantize external magnetic fields normal to the orbital plane. We present a simple theory and estimates of Li ϩ magnetic dipoles and rotational bands to find conditions for an experimental verification. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem 89: 371-376, 2002

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Collision Theory and Statistical Theory of Chemical Reactions

Cited by 75 publications

References 0 publications

Two approaches to stochastic rate theory

Two approaches to stochastic rate theory

Two types of Kramers rate equations for reactions in condensed media

Magnetic moments of hindered rotators by off‐center impurity ions

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