Forward–backward initial value representation for the calculation of thermal rate constants for reactions in complex molecular systems
نویسندگان
چکیده
The semiclassical ~SC! initial value representation ~IVR! provides a potentially practical way for including quantum effects into classical molecular dynamics simulations. The forward–backward ~FB! version of the IVR provides an especially attractive way for calculating time correlation functions, in particular the reactive flux correlation function which determines chemical reaction rates. This paper presents a further analysis and development of the FB-IVR approach. Applications show that it is feasible and accurate for a reaction coordinate coupled to up to 40 degrees of freedom. © 2000 American Institute of Physics. @S0021-9606~00!01401-X#
منابع مشابه
Semiclassical approximations for the calculation of thermal rate constants for chemical reactions in complex molecular systems
Two different semiclassical approaches are presented for extending flux correlation function methodology for computing thermal reaction rate constants, which has been extremely successful for the ‘‘direct’’ calculation of rate constants in small molecule (;3 – 4 atoms) reactions, to complex molecular systems, i.e., those with many degrees of freedom. First is the popular mixed quantum-classical...
متن کاملModeling of Reversible Chain Transfer Catalyzed Polymerization by Moment Equations Method
A moment equations method was performed to study the Reversible chain Transfer Catalyzed Polymerization (RTCP) of styrene in 80°C. To do this, a kinetic scheme containing conventional free radical polymerization reactions and equilibrium reactions of RTCP was assumed. After obtaining mass balance equations, three moment equations were defined for free and dormant radicals and dead chains. M...
متن کاملElectricity Input–Output Analysis in Iranian Economics (Generalize Hypothetical Extraction Method)
With respect to targeting high economic growth rate and lack of financial resources, identifying key sectors and measuring inter-sectoral interactions in in the economy is becoming increasingly important. There is no doubt that the electricity sector in the economy plays a vital role in the development of other sub-sectors and it is expected that there will be a positive relationship between th...
متن کاملEffect of Induced Dipole-Induced Dipole Potential and the Size of Colliding Particles on Ion-Quadrupolar Molecule Collision Rate Constants
Classical trajectory (Monte Carlo) calculation is used to calculate collision rate constants of ion-quadrupolar molecule interactions for the H¯+C2H2 system. The method presented here takes into account the effect of the induced dipole-induced dipole potential on ion-quadrupolar molecule collision rate constants. It is also assumed that the colliding particles have a d...
متن کاملChemical Kinetics for Reaction of 5-Nitro-1H-benzo[d]imidazole to Produce 6-Nitro-1H-benzo[d]imidazole and Calculation of Heat Capacity of Activation
The kinetics and mechanism of the reaction of 5-nitro-1H-benzo[d] imidazole to produce 6-nitro-1H-benzo[d] imidazole was studied by employing hybrid meta-density functional theory. MPWBlK/6-31+G** level calculations were carried out to obtain energies and optimize the geometries of all stationary points along the PES, and determine the harmonic vibrational frequencies. Two transition states (TS...
متن کامل