Manolopoulos D E, Dmello M and Wyatt R E 1989 Quantum reactive scattering via the log derivative version of the Kohn variational principle—general theory for bimolecular chemical reactions J. Chem. Phys. 91 6096... [Pg.2324]

This chapter has provided a brief overview of the application of optimal control theory to the control of molecular processes. It has addressed only the theoretical aspects and approaches to the topic and has not covered the many successful experimental applications [33, 37, 164-183], arising especially from the closed-loop approach of Rabitz [32]. The basic formulae have been presented and carefully derived in Section II and Appendix A, respectively. The theory required for application to photodissociation and unimolecular dissociation processes is also discussed in Section II, while the new equations needed in this connection are derived in Appendix B. An exciting related area of coherent control which has not been treated in this review is that of the control of bimolecular chemical reactions, in which both initial and final states are continuum scattering states [7, 14, 27-29, 184-188]. [Pg.73]

According to Eyring s reaction-rate theory,90 the elementary bimolecular chemical reaction between reactant species A and B proceeds through a transition-state... [Pg.678]

Neumark, D. M. (1992), Transition State Spectroscopy of Bimolecular Chemical Reactions, Ann. Rev. Phys. Chem. 43 153. [Pg.232]

general applicable model has been developed which can predict mass and heat transfer fluxes through a vapour/gas-liquid interface in case a chemical reaction occurs in the liquid phase. In this model the Maxwell-Stefan theory has been used to describe the transport of mass and heat. A film model has been adopted which postulates the existence of a well-mixed bulk and stagnant zones where the principal mass and heat transfer resistances are situated. Due to the mathematical complexity the equations have been solved numerically by a finite-difference technique. In this paper (Part I) the Maxwell-Stefan theory has been compared with the classical theory due to Pick for isothermal absorption of a pure gas A in a solvent containing component B. Component A is allowed to react by a unimolecular chemical reaction or by a bimolecular chemical reaction with... [Pg.12]

In these expressions is the rate of adsorption of species j, which for A may be written as A + S AS, where A is the gas-phase molecule. S is an empty site on the surface, and AS is the adsorbed molecule. We can consider adsorption as a bimolecular chemical reaction that is proportional to the densities of the two reactants A and S to give... [Pg.300]

The development of a number of mass spectrometric techniques in the late 1960s paved the way for the study of bimolecular chemical reactions of ions with neutral molecules in the gas phase (see, for example, Harrison et al., 1966 McDaniel et al., 1970 Franklin, 1972). While the systems initially investigated were concerned primarily with positive ions and with relatively simple reactions, the underlying potential of such techniques was soon to be explored in a dramatic way. [Pg.198]

K. Liu, R.T. Skodje, D.E. Manolopoulos, Perspective Resonances in bimolecular chemical reactions, Phys. Chem. Comm. 5 (2002) 27. [Pg.158]

The variety of manifestations in time of coherent development of molecular dynamics also includes such phenomena as mono- and bimolecular chemical reactions. Thus, Seideman et al [342] suggest the idea of governing the yield of a reaction by suddenly creating coherent superposition of two states of the transient complex and applying a second pulse with fixed delay for the dissociation of the complex. The appearance of coherent beats in femtochemistry , in particular, at photodissociation, has been analyzed by Zewail (review [404]). [Pg.140]

Several groups have developed cellular automata models for particular reaction-diffusion systems. In particular, the Belousov-Zhabotinsky oscillating reaction has been examined in a number of studies.84-86 Attention has also been directed at the A + B —> C reaction, using both lattice-gas models 87-90 and a generalized Margolus diffusion approach.91 We developed a simple, direct cellular automaton model92 for hard-sphere bimolecular chemical reactions of the form... [Pg.242]

Another method of controlling the temperature that can be used in CP MD is the stochastic thermostat of Andersen.27 In this approach the velocity of randomly selected nucleus is rescaled this corresponds in a way to the stochastic collisions with other particles in the system. Therefore, this approach is often called a stochastic collision method. The Andersen thermostat has recently been shown28 to perform very well in the Car-Parinello molecular dynamic simulations of bimolecular chemical reactions. [Pg.232]

See also in sourсe #XX -- [ Pg.11 ]

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