Trajectory calculations, quasiclassical

Quasiclassical Trajectory Calculations on a H -I- D2 Reaction at 2.20 eV in. The Extended Bom-Oppenheimer Approximation... 

Quasiclassical trajectory calculations are the method of choice for determining the dynamics of intramolecular vibrational energy redistribution leading to a chemical reaction. If this information is desired, an accurate reaction rate can be obtained at little extra expense. 

The conclusion that highly vibrationally excited H2 correlated with low-7 CO represents a new mechanistic pathway, and the elucidation of that pathway, is greatly facilitated by comparison with quasiclassical trajectory calculations of Bowman and co-workers [8, 53] performed on a PES fit to high level electronic structure calculations [54]. The correlated H2 / CO state distributions from these trajectories, shown as the dashed lines in Fig. 8, show reasonably good agreement with the data. Analysis of the trajectories confirms that the H2(v = 0—4) population represents dissociation over the skewed transition state, as expected. 

H + D2 reaction, quasiclassical trajectory calculation, 167-168 minimal diabatic potential matrix, noninteracting conical intersections, 81-89... 

Y. C. Han, B. C. Shepler, J. M. Bowman. Quasiclassical trajectory calculations of the dissociation dynamics of CH(3)CHO at high energy yield many products, /. Phys. Chem. Lett., 2 1715-1719 (2011). 

Quasiclassical trajectory Calculations of opacity functions and cross ... 

Quasiclassical trajectory Calculations on a spline-fitted ab initio surface 459... 

When potential surfaces are available, quasiclassical trajectory calculations (first introduced by Karplus, et al.496) become possible. Such calculations are the theorist s analogue of experiments and have been quite successful in simulating molecular reactive collisions.497 Opacity functions, excitation functions, and thermally averaged rate coefficients may be computed using such treatments. Since initial conditions may be varied in these calculations, state-to-state cross sections can be obtained, and problems such as vibrational specificity in the energy release of an exoergic reaction and vibrational selectivity in the energy requirement of an endo-... 

The phenomenon of such bimodal lifetime distribution proposed for reaction 1 on the basis of direct quasiclassical trajectory calculations were tested experimentally with the reaction of diaza-[2.2.1]bicycloheptane to [2.1. Ojbicyclopentane [Equation (2)].6 8 Experimental study on reaction 2 showed that the exo isomer 5x is formed favorably over the endo isomer 5n by about 3 1 in the gas phase. One explanation for the preferential formation of 5x invokes a competitive concerted and stepwise mechanism the concerted pathway directly from 4 to 5 gives 5x with the inversion of configuration at the carbon from which N2 is departing, whereas the stepwise pathway goes through the radical intermediate and leads to both 5x and 5n in equal amount. Alternatively, the product stereochemistry can be rationalized by dynamic matching between the entrance channel to the cyclopentane-1,3-diyl radical intermediate and the exit channel to bicyclo[2.1. Ojpentane as was assumed for reaction 2. 

Quasiclassical trajectory calculations for direct-mode reactions were successfully performed for numerous systems, in particular for reactions occurring on a single potential energy surface. The procedures and results have... 

Quasiclassical trajectory calculation of the cross-sections for the possible dissociation channels and product energy distributions for ionization/dissociation of ArHj... 

It is not possible to consider all of the available DSMC chemistry models in detail. Due to its importance in air chemistry, dissociation has received the most attention, and interesting models have been proposed by Koura, Bird, and Lord. Wadsworth and Wysong compared the threshold line model to those of Refs. 38 and 53. It was concluded that the threshold line model and that of Koura gave results consistent with quasiclassical trajectory calculations for hydrogen dissociation. Some of these data will be shown later in the article. 

Smith, l.W.M. (1981) Combining transition-state theory with quasiclassical trajectory calculations. 1. Collinear collisions. J. Chem. Soe., Faraday Trans. 2 77, 747- 759. 

Bemshtein, V. and Oref, 1. (1999) Energy release in benzene-argon cluster-quasiclassical trajectory calculations, Chem. Phys. Lett., 300,104-108. 

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