Molecular Structure, Potential Energy Function And Thermodynamic Properties Of Aluminum Oxidations And Aluminum Hydrides

In the paper, the molecular structure, potential energy function and thermodynamics function's quantum mechanics calculation of aluminum compounds were mainly studied. In addition, the possible reaction products of aluminum with oxygen under the condition of oxygen existence, their thermodynamics stability and Al₂O₃ absorption to hydrogen as well as hydrogen isotope effects in the reaction were also calculated and analyzed.The ground electronic states of the AlC, AlO, AlO₂, Al₂O and AlOH molecules were obtained through the atom molecule static mechanics principle(AMRS). They are AlC(X⁴∑), AlO(X²âˆ‘), AlO₂((X|^{) 2}∏_g), Al₂O((X|^{) 1}∑_g), AlOH((X|^{) 1}∑_g) and their corresponding correct dissociated limits were investigated. Among them, the ground electronic states and their corresponding dissociated limits of the AlO₂ ((X|^{) 2}∏_g) and Al₂O ((X|^{) 1}∑_g) have been obtained for the first time. The ground state structure, potential energy function and spectrum data of the neutral diatomic molecules formed by aluminum and VIA and VII elements were fully studied first in theory. Moreover, regarding the AlH, AlO, AlF, AlCl, AlBr and AlI with a plenty of data, the calculating results conformed to experimental data very well in the paper. As for the AlPo, AlAt, AlSe, AlTe etc., relevant experimental data have not been found and relevant investigation reports in theory and experiment have not been found. In the paper, the calculating results were well fitted for those in literature. When the series molecules were studied, the relativistic effective core potential (RECP) for heavy atoms were used and the whole electron base sets 6-311++g (d, p) for light atoms such as Al, C, O, etc. were used. For all the calculations in the paper were completed by Density Functional Theory of B3LYP method under using the Gaussian03WB03 procedure.