The authors compare speciation models with reaction path models, introduce the method of reaction path modelling, give an improvement on the calculation method of pH value in reaction path model.

AM1 method has been used to study the reaction pathway of acrolein in the basis state and the excited states.

MNDO method has been employed to study reaction pathway a nd to optimizestructure of reactant,product and transition state for the nitro-alhane tautomerism.

NMDO method has been employed to study reaction pathway and to optimizestructure of reactant product and transition state for the dechlorination reaction .

By searching for the location of the transition states and calculating the reaction heat and the activation energy, it was obtained that the activation barriers of paths 1 and 2 are much low comparatively among four reaction paths, so the major product of the reaction is C 2H 6, which agrees with the experimental result.

On this basis,the various vibrational frequencies and the normalized eigenvector components for the equilibrium species were calculated,the correlations and changes along the reaction path of various vibrational modes of the reaction system were discussed .

Reaction path simulation on Np and Pu in loess-groundwater system;

This paper discusses the difference of reaction path simulation and mass balance simulation.

According to conditions of experiment and diagnosed transient components in discharge course of blend flowing of N 2 and H 2 by continuous real time mass spectrometry,the reaction path and steps of synthesizing ammonia were analysed,the standpoint of decay to ammonia via transient component N 2H 6 is presented.