| The structure of ground states and some excitation states for UO, UH, UH2, OUH, ArS, S2, ArS2 and S3 molecules have been obtained by employing ab initio method. Using the general principle of Atomic and Molecular Reaction Statics (AMRS), we have studied their electronic states and the corresponding reasonable dissociation limits. While we have derived the curves of diatomic potential energy and the triatomic analysis potential energy function.We have studied the reaction dynamics processes of uranium compounds. The results indicated that the intermediate of the reaction of uranium with hydrogen forming UH3 is not UH but UH2. Furthermore, with the increase of the relative kinetic energy of U up to 271.96 kJ/mol, the trajectories of UH2 will tend to zero, this is in good agreement with the experiment mat the UH3 will dissociate to release the hydrogen under higher temperature. The reaction of U+HO without threshold energy mainly produces UO+H, some OUH and few UH. And the literature indicates that the reaction UO+O can produce UO2 without threshold energy, which is in good agreement with the experiment phenomenon. These results provide the important theoretical basis for the study of resisting hydrogenation and oxidation corrosion of uranium metal.We have studied the new-fire atomic and molecular mechanism of the microwave excitation of sulfur to illuminating from the experimental to the theory, i. e. ①we have calculated the ground state X1A, and five of the excitation states1A2 ,1B2,3A2, 3B1and3B2of S3, among them, only 3B1 and 3B2 can be resolved to obtain the B3(∑)-u that is the upper state of illumination. ②It is confirmed that the vibrational energylevel of S2 ground state can be excited B3(∑)-u by the reaction dynamic processes for the collision Ar+S2(v=j=0)and S+S2(v=j=0). A similar action can be occurred on the other atoms and molecules such as He, Ne, Ke, Xe, S2, etc. These studies are propitious to the development and application of microwave lamp.
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