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O método das trajectórias clássicas: colisões coplanares do tipo A+BC
Marques,Jorge M. C.; Riganelli,Antonio; Varandas,António J. C.The general methodology of classical trajectories as applied to elementary chemical reactions of the A+BC type is presented. The goal is to elucidate students about the main theoretical features and potentialities in applying this versatile method to calculate the dynamical properties of reactive systems. Only the methodology for two-dimensional (2D) case is described, from which the general theory for 3D follo...
Calculation of the Rovibrational Partition Function Using Classical Methods wit...
Prudente, Frederico V.; Riganelli, Antonio; Varandas, António J. C.The rovibrational partition functions of diatomic molecules are calculated using a classical framework plus quantum, semiclassical, and semiempirical corrections. The most popular methods to calculate such corrections are briefly reviewed and applied to the benchmark H2 molecule. A novel hybrid scheme is proposed and applied to H2, HCl, and ArO. Each method is analyzed with a view to find an economical way to c...
On the Rovibrational Partition Function of Molecular Hydrogen at High Temperatures
Riganelli, Antonio; Prudente, Frederico V.; Varandas, António J. C.We report a comparative study of the vibrational and rovibrational partition functions using several quantum and classical statistical mechanics approaches. The calculations refer to H2, but the conclusions are anticipated to be valid also for larger systems. ; http://dx.doi.org/10.1021/jp011330o
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