1.碰撞理论(collision theory)分子只有经过碰撞才能发生反应,而只有那些处于活化态的分子才能在分子碰撞中发生反应活化分子比普通分子高出的能量叫做活化能(activation energy),即一定温度下,1mol反应物全部进入活化态所需的自由能2.过渡态理论(transition state theory)化学反应不仅需要碰撞,而且必须经过一个短暂的过渡态...
Quasi-classical trajectory method has been employed in the theoretical calculations for the state-to-state processes of the reaction N( 4 S )+NO( 2 Π)→O( 3 P )+N 2 ( X 1 Σ+ g) over a temperature range of 300K≤T≤10,000K on Global triplet potential energy surface (PES) for...
Transition state theory (TST) is the cornerstone of chemical reaction kinetics. TST does have limitations, but overall it is remarkably successful at predicting and interpreting experimental rates. The successes are all the more remarkable when one considers its simplicity. As Wigner and Eyring (1937...
We recently developed a theory for the rates of protein-protein association. The theory is based on the concept of a transition state, which separates the bound state, with numerous short-range interactions but restricted translational and rotational freedom, and the unbound state, with, at most,...
Reinforced concrete structures and structural members used in strategic infrastructures such as highway bridges, high-rise buildings, etc. are inherently s
The collision theory Related to the Ep graph is the “collision theory” - the idea that for molecules to react they must meet with sufficient force Factors that affect reaction rate can be explained via the collision theory: Increased temperature causes molecules to move faster (increased number...
Detailed and simplified statistical adiabatic channel calculations of specific rate constantsk(E,J) and product quantum state distributions for the simple bond fission reaction HOOH→2 OH are compared with recent measurements of state‐resolved dissociation rates, product state distributions, and thermally...
The steady-state flow is examined for a car-following model in which the acceleration at time t of a car attempting to follow a lead car is proportional to the relative velocity at a time t-Δ and in which the sensitivity λ is no longer taken constant as in previous work but is inver...
Isaacson A D,Truhlar D G,Rai S N et al.POLYRATE: a general computer, program for variational transition state theory and semiclassical tunneling calculations of chemical reaction rates. Computer Physics Communications . 1987Isaacson, A. D.; Truhlar, D. G.; Rai, S. N.; Steckler, R.; ...
In a strict sense, every reaction has a QT component.11While it is commonly assumed that QT is a temperature independent process, in reality that is true only for the lowest temperatures, where no excitedvibrational stateis populated and tunneling can only happen from the ground state. In this...