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** Condensed phase isotope effects **

** Condensed phase solvent dynamic effect **

** Condensed phase, solvent effect **

** Condensed-phase Effects on Structure and Reactivity **

SOME SPECIAL CONSIDERATIONS 4.9.1 Condensed Phase Effects [Pg.109]

A3.8.2 THE ACTIVATION FREE ENERGY AND CONDENSED PHASE EFFECTS [Pg.887]

In order to segregate the theoretical issues of condensed phase effects in chemical reaction dynamics, it is usefiil to rewrite the exact classical rate constant in (A3.8.2) as [5, 6, 7, 8, 9,10 and U] [Pg.886]

Continuum models are the most efficient way to include condensed-phase effects into quantum-mechanical calculations, and this is typically accomplished by using the self-consistent reaction field (SCRF) approach for the electrostatic component. Therefore it is very common to replace the quantal problem by a classical one in which the electronic energy plus the coulombic interactions of the nuclei, taken together, are modeled by a classical force field—this approach usually called molecular mechanics (MM) (Cramer and Truhlar, 1996). [Pg.286]

Monte Carlo simulation techniques have been extensively used to study solvent effects on molecular properties and equilibrium points. Jorgensen has summarized theoretical work of condensed-phase effects on conformational equilibria [63]. [Pg.451]

Collective coordinates, 35, 98 Collision theory, 528, 542 Comparative molecular field analysis, 308-310 Complete basis set, see Multilevel methods) Compressibility, 418, 446 Condensed-phase effects, see also Solvation [Pg.583]

As seen in Eqs. (59)—(61), dephasing processes introduce two new time scales into the dynamics, in addition to the intermediate state lifetime that determines the structure of 8s in the isolated molecule case. One is the time scale of pure dephasing, and the other is the lifetime of the final state. Equation (64) illustrates that the Tff dependence of 8s is a condensed phase effect that vanishes in the limit of no dephasing. The more careful analysis later shows that the qualitative behavior of the channel phase is dominated by the rpd/rrr and Tpd / [ ratios, that is, by the rate of dephasing as compared to the system time scales. [Pg.180]

Possible explanations for the discrepancy between theory and experiment are an accommodation coefficient less than unity, different configurations in the first condensate and the bulk of the liquid, different molecular species in the vapour and the condensed phase, effects of molecular rotation, etc. [Pg.291]

Computed and experimental data for the chemical shifts of heavy elements have been less extensively compared. Table 9.6 lists some results for Se that are illustrative of the wide range of chemical shifts typically possible for such nuclei (here more than 2000 ppm) as well as the degree to which the chemical phase may affect the comparisons. The calculations are gas phase, although in Chapters 11 and 12 we will discuss techniques for including condensed-phase effects in computational predictions. [Pg.346]

A few relatively recent applications of PI-QTST are summarized in this subsection. For other applications and extensions of the theory, the reader is referred to the growing list of PI-QTST papers in such areas as electron transfer theory [102-105] and simulation [50,98-100,102,106], proton transfer theory [107] and simulation [46,77,107-111], hydrogen diffusion in [112] and on [113-116] metals, molecular diffusion [117] and adsorption [118,119] on metals, and in the theory of condensed-phase effects in quantum activated dynamics [43,63, 66, 96, 97,120-122], [Pg.207]

** Condensed phase isotope effects **

** Condensed phase solvent dynamic effect **

** Condensed phase, solvent effect **

** Condensed-phase Effects on Structure and Reactivity **

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