Dynamic reaction path

In addition to the IRC functionality, gamess also has a direct dynamics capability, the dynamic reaction path, DRC [59]. The DRC allows one to perform dynamics on-the-fly , by performing classical trajectories at any level of theory for which analytic gradients are available. One can, for example, put an amount of energy equal to n quanta into any vibrational mode(s), in order to model mode specific chemistry. 

The difficulties of experimentally determining the speciation of actinides present at very low concentrations in natural waters have encouraged the use of computer simulations, based on thermodynamic data, as a means of predicting their speciation and hence their environmental behaviour. The use of modelling techniques to describe the speciation, sorption, solubility and kinetics of inorganic systems in aqueous media has been reviewed in the papers given at an international conference in 1978. Both chemical equilibrium models, exemplified by computer programs such as MINEQL and SOLMNQ, and dynamic reaction path models, exemplified by EQ6, have been developed. Application of the equilibrium models to radioactive waste disposal... 

Zuckerman, D.M., Woolf, T.B. Dynamic reaction paths and rates through importance-sampled stochastic dynamics, J. Chem. Phys. 1999,111(21), 9475-84. 

REACTION PATH MODELS FOR POLYATOMIC REACTION DYNAMICS reaction path is given by... 

A tutorial-like introduction to the methodology of transition-state search within the framework of AIMD has been presented. The authors describe how to locate transition states and how to obtain dynamic reaction paths, and discuss free-energy integration. As an illustrating example, the catalytic hydroamination of alkenes using [NiCl(PH3)2]+ complexes has been presented. ... 

CLQA = corrected local quadratic approximation DDRP = dynamically defined reaction path DRP = dynamic reaction path ES = Euler stabilization method GS = Gonzalez and Schlegel method IMK = Ishida-Morokuma-Kormomicld method LQA = local quadratic approximation MB = Miillar-Brown method MEP = minimum energy path ODE = ordinary differential equations SDRP = steepest descent reaction path VRl = valley-ridge inflection. 

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