A combined method for determining reaction paths, minima, and transition state geometries

Ayala, Philippe Y.; Schlegel, H. Bernhard
July 1997
Journal of Chemical Physics;7/8/1997, Vol. 107 Issue 2, p375
Academic Journal
Describes an algorithm for determining the transition state, minima and reaction path of a reaction mechanism that involved optimizing the reactants and products. Application of the procedure to a number of model reactions; Minimization of the integral of the energy along the reaction path using N-point discretization.


Related Articles

  • The Maximum Mixedness Model Applied with Detailed Reaction Mechanisms. Barat, R.; Cedio-Fengya, D.; Stevens, J. // International Journal of Chemical Reactor Engineering;Jun2017, Vol. 15 Issue 3, p-1 

    The Zwietering maximum mixedness model (MMM) is extended for use with detailed chemical reaction mechanisms in a combustion setting. Both MMM species and energy balances are offered with a Chemkin-consistent nomenclature. The solution algorithm is discussed. Several reactor residence time...

  • New Algorithm for Constructing Models of the Chemical Reaction Kinetics in the Quasistationary and Quasiequilibrium Approximations. Gorskii, V. G.; Zeinalov, M. Z. // Theoretical Foundations of Chemical Engineering;Sep/Oct2003, Vol. 37 Issue 5, p496 

    An analysis is made regarding the possibility of using the concepts of routes, overall equations, and stationary rates in constructing kinetic models simultaneously in the quasiequilibrium and quasistationary approximations. A general algorithm is proposed to construct routs, formulate overall...

  • Efficient exact and K-skip methods for stochastic simulation of coupled chemical reactions. Xiaodong Cai; Ji Wen // Journal of Chemical Physics;8/14/2009, Vol. 131 Issue 6, p064108 

    Gillespie’s direct method (DM) [D. Gillespie, J. Chem. Phys. 81, 2340 (1977)] for exact stochastic simulation of chemical reaction systems has been widely adopted. It is easy to implement but requires large computation for relatively large systems. Recently, two more efficient methods,...

  • Rotational level involvement in the T1→S0 intersystem crossing transition in thiophosgene. Rashev, Svetoslav; Moule, David C. // Journal of Chemical Physics;4/7/2009, Vol. 130 Issue 13, p134307 

    We propose and develop theoretically a general mechanism for the involvement of rotational motion into the nonradiative transitions that occur in an isolated polyatomic molecule. The treatment is based on the different rotational constants and different (asymmetric top–symmetric top)...

  • Research of Detecting Methods of Welding Cracks in CFRP-Steel Structures Based on Eddy Current Pulsed Thermography. LIU Zhiping; LI Xuan; LI Mingchang; LIU Xingle; KE Liang // Materials Science Forum;2016, Vol. 860, p53 

    CFRP (Carbon Fiber Reinforced Plastics) reinforcement has a significant effect and advantages of steel structure, has extensive application prospects in the field of engineering structure. However, both of the detection methods and effects evaluation are still in blank, which has restricted the...

  • Building enzymes, filters. Lerner, Eric J. // Industrial Physicist;Feb/Mar2002, Vol. 8 Issue 1, p10 

    Reports the ability to build artificial enzymes and highly selective filters from square molecular building blocks. Ability of natural enzymes to increase reaction rates; Function of the square structure; Effects of inserting molecules into the square activities.

  • chain reaction.  // Taber's Cyclopedic Medical Dictionary (2009);2009, Issue 21, p416 

    A definition of the medical term "chain reaction," which refers to a mechanism where a subsequent reaction is triggered by the initial stage, is presented.

  • Thermodynamic consistency of reaction mechanisms and null cycles. Schmitz, Guy // Journal of Chemical Physics;6/22/2000, Vol. 112 Issue 24 

    At equilibrium, the relationship K=k[sub f]/k[sub r] between the equilibrium constant and the rate constants of an elementary reaction is a consequence of the principle of detailed balancing. Out of equilibrium, it remains valid for most elementary reactions. In general, it is not valid for...

  • The reaction force. A scalar property to characterize reaction mechanisms. Martínez, Jorge; Toro-Labbé, Alejandro // Journal of Mathematical Chemistry;May2009, Vol. 45 Issue 4, p928 

    A correction to the article "The reaction force. A scalar property to characterize reaction mechanisms" that was published online on January 21, 2009 is presented.


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics