Abstract: The article investigates the isomerisation reaction of clusters based on the topological principle, using density general function theory, from the perspective of thermodynamics and kinetics, and finally obtains the following conclusions: the process of isomerisation reaction of clusters CrPS₄ mainly depends on the breaking and formation of bonds between non-metallic atoms. The better the stability of the products of the isomerisation reaction, the greater the difference in stability between the reactants and the products, the greater the equilibrium constant of the isomerisation reaction and the more completely the reaction proceeds. The more unstable the reactants are, the higher their energy content and the lower the activation energy required to leap to the activated state, the more likely the isomerisation reaction will occur. All configurations are converted to the more stable configurations 1⁽⁴⁾, 1⁽²⁾, 3⁽⁴⁾, 2⁽²⁾ and 2⁽⁴⁾ by isomerisation reactions. 5⁽⁴⁾-2⁽⁴⁾ and 6⁽⁴⁾-1⁽⁴⁾ are the fastest and most complete reactions. The entropy-increasing positive reaction has a greater finger front factor than the reverse reaction finger front factor, contributing more to the positive reaction rate, and this difference makes the isomerisation reaction easier to carry out.

Key words: cluster CrPS₄, isomerization, density functional theory, activation energy, preexponential factor