Abstract:Water has extremely important meaning for earth bio-ecosystem, including oceanic and atmospheric ecosystem. A lot of characteristics of water had been discribed, but it is still far from clearly understanding about the reasons of their formation. This paper presents a model for water (H2O) molecule,the structure of ice, snow and liquid water as well, and the reasons of formation of their specific characteristics would be modeled and compared with observed data. (1) A stable quasi rigid molecule struture may be constructed by dominant trajectories of electrones round and between the H-O-H nucleus according to the laws of Columb's force and Kepler's movement rule. The core of the water molecule is a isosceles triangle with ratio of (H-H)2/(H-O)2=2.5, which would be surrounded by moving electrons and form a principle pyramid with four equilateral triangle planes and six equi-edges of 0.480 17 nm ("a regular six equi-edges pyramid" model in short). The water molecule has obvious dipole moment. (2) The H nucleus "+" endpoints are able to attract and couple other water molecules in distance less than about 0.27 nm. The cage frame with six molecules as the "wall" and an empty "cave", it may restore other matters, but it may not bring about any electric charges, so the electric conductivity is extremely low. (3) A "sheet model" of sublination like the snowflake is the more common phenomenon below 0℃, because it has the self-simility with the hexagon-sexangle-six needle forms. (4) The liqued water has the structure of cage frame with six molecules as the "wall" in the solid ice, but because 1/11 possibility is available for double electrons to reach one endpoint of the pyramid with "-" charge, so when the temperature is above 0℃, a part of water molecules on the frame may possess the energy for separating from the frame, and will move into the cage/cave and be attracted at the corner of the frame, and becomes a "free water molecule". The total volume of the liquid water would decrease until to 4℃ to the minimum. The ratio of density of solid water ice and liquid water is 11/12=0.916 667. The existing of free molecules, which may exchange their position with the frame molecules very frequently (with time scale of femtosecond) has principle meaning in construction of liquid water. The ratio of cavity/water molecule is 2.28 during 4-100℃,which is more than 2.16 g·cm-3 detected in earth mantle under high pressure and temperature in water vapour state. The calculation model is coincident with the detected data by using the coupling distances between molecules. (5) The variation of saturated solution characteristics of O2, H2S, NaCl, KCl with temperature was modeled, indicating the rationality of presented model. (6) The characteristics related with the surface construction of liquid water and the applications of the presented results will be discussed in the subsequent paper.