Multiproduct reactions of geraniol with H₃O^＋and (H₂O)₆ model in high temperature water (HTW) have been investigated by the use of density functional theory calculations. A model considering both HTW ambient and water molecular is built to investigate the reaction and the results show that the reaction is total acid-base catalyzed in high temperature. The two influence factors have been investigated separately. The energy barrier of this reaction is 205.8 kJ/mol. The results show that the local water number has more effect than overall environment.

Key words: high temperature water, geraniol, density functional theory, model, mechanism