Analytical potential energy function for the ground state $$ (\tilde X^1 A_1 ) $$ of hydrogen isotopic D2O molecule

The present work is to construct the potential energy function of isotopic molecules. The so-called molecular potential energy function is the electronic energy function under Born-Oppenheimer approximation, in which the nuclear motions (translational, rotational and vibration motions) are not included, therefore, its nuclear vibration motion and isotopic effect need to be considered. Based on group theory and atomic and molecular reactive statics (AMRS), the reasonable dissociation limits of D₂O are determined, its equilibrium geometry and dissociation energy are calculated by density-functional theory (DFT) B3lyp, and then, using the many-body expansion method the potential energy function of D₂O is obtained for the first time. The potential contours are drawn, in which it is found that the reactive channel D + OD→D₂O has no threshold energy, so it is a free radical reaction. But the reactive channel O + DD→D₂O has a saddle point. The study of collision for D₂O is under way. Supported by the National Natural Science Foundation of China (Grant No. NSAF10676022)