Paolo Pasini; Slobodan Žumer; Claudio Zannoni's Computer simulations of liquid crystals and polymers PDF

By Paolo Pasini; Slobodan Žumer; Claudio Zannoni

ISBN-10: 1402027583

ISBN-13: 9781402027581

ISBN-10: 1402027591

ISBN-13: 9781402027598

ISBN-10: 1402027605

ISBN-13: 9781402027604

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ZEWAIL from the transition-state region to final products. Additionally, an electron may return to the benzene cation, leaving 12 on a dissociative potential. The resulting neutral Bz ' I then loses the I atom. 4 ps), describing both the ionic channel and the secondary Bz - I dissociation. This is an important conclusion pertinent to dissociative CT reactions in solutions, to CT surface reactions, and to future transition-state studies of surface-aligned, photoinduced reactions. To give more insight into the molecular dynamics in the transition-state region, we performed classical trajectory calculations.

ZEWAIL dimensional molecular scatterings (Fig. 12) observed in the gas phase. These methods complement the spectroscopic approach outlined above and promise numerous applications, especially in complex systems. III. PROTOTYPE SYSTEMS: UNI- AND BIMOLECULAR REACTIONS A. Resonances in Unimolecular Reactions One example that illustrates the methodology and the concept of femtosecond transition-state spectroscopy (FTS)is the dissociation reactions of alkali halides. For these systems, the covalent (M+ X,where M denotes the alkali atom and X the halogen) potential and the ionic (M+ + X-)potential cross at an internuclear separation larger than 3 A.

ZEWAIL from the transition-state region to final products. Additionally, an electron may return to the benzene cation, leaving 12 on a dissociative potential. The resulting neutral Bz ' I then loses the I atom. 4 ps), describing both the ionic channel and the secondary Bz - I dissociation. This is an important conclusion pertinent to dissociative CT reactions in solutions, to CT surface reactions, and to future transition-state studies of surface-aligned, photoinduced reactions. To give more insight into the molecular dynamics in the transition-state region, we performed classical trajectory calculations.

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Computer simulations of liquid crystals and polymers by Paolo Pasini; Slobodan Žumer; Claudio Zannoni


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