铝氧化物及铝氢化物分子结构、势能函数及热力学函数
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摘要
本文主要研究了铝化合物的分子结构、势能函数及热力学函数的量子力学计算，此外还计算分析了铝在氧气环境下与氧反应可能的生成物及其热力学稳定性分析和Al_2O_3对氢的吸附及反应中的氢同位素效应。
用原子分子静力学原理(AMRS)推导得到AlC，AlO，AlO_2，Al_2O及AlOH分子的基态电子状态为AlC(X~4∑)、AlO(X~2∑)、AlO_2((?)~2∏_g)、Al_2O((?)~1∑_g)和AlOH((?)~1∑_g)，并研究了它们对应的正确离解极限。其中AlO_2((?)~2∏_g)和Al_2O((?)~1∑_g)分子的基态电子状态及对应的离解极限是首次得到。第一次从理论上完整研究了铝与ⅥA簇和Ⅶ簇的所有元素的原子形成的中性双原子分子的基态结构、势能函数和光谱数据。并且，对有丰富实验数据的AlH、AlO、AlF、AlCl、AlBr和AlI来说，本文的计算结果都与实验数据符合得很好。AlPo、AlAt、AlSe和AlTe等未查到相关实验数据，也未见相关的理论和实验研究报道。本文的计算结果与文献结果也符合得很好。在研究该系列分子时，对其中的重元素原子，采用准相对论有效实势(RECP)，Al，C，O等轻元素原子用6-311++g(d，p)全电子基组集合。本文的所有计算均应用密度泛函理论的B3LYP方法，在Gaussian03WB03程序下完成。
本文第一次对Al_xO_y(x=1～2，y=1～3)系列分子的基态结构，常温下的热力学函数、电离能、零点能、完全离解能，基态几何构型、谐振频率及红外谱强度进行系统的研究，首次对AlO_3分子的结构及光谱进行了研究，并找到它的基态结构。发现它比AlO，AlO_2分子更稳定，并对铝氧化生成该系列分子的热力学函数进行了系统的分析，进一步研究了该系列分子的热力学稳定性。计算结果都与查到的
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 Al_2O_3 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, AlO_2, Al_2O and AlOH molecules were obtained through the atom molecule static mechanics principle(AMRS). They are AlC(X~4∑)、 AlO(X~2∑)、 AlO_2((X|~) ~2∏_g)、 Al_2O((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 AlO_2 ((X|~) ~2∏_g) and Al_2O ((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.
用原子分子静力学原理(AMRS)推导得到AlC，AlO，AlO_2，Al_2O及AlOH分子的基态电子状态为AlC(X~4∑)、AlO(X~2∑)、AlO_2((?)~2∏_g)、Al_2O((?)~1∑_g)和AlOH((?)~1∑_g)，并研究了它们对应的正确离解极限。其中AlO_2((?)~2∏_g)和Al_2O((?)~1∑_g)分子的基态电子状态及对应的离解极限是首次得到。第一次从理论上完整研究了铝与ⅥA簇和Ⅶ簇的所有元素的原子形成的中性双原子分子的基态结构、势能函数和光谱数据。并且，对有丰富实验数据的AlH、AlO、AlF、AlCl、AlBr和AlI来说，本文的计算结果都与实验数据符合得很好。AlPo、AlAt、AlSe和AlTe等未查到相关实验数据，也未见相关的理论和实验研究报道。本文的计算结果与文献结果也符合得很好。在研究该系列分子时，对其中的重元素原子，采用准相对论有效实势(RECP)，Al，C，O等轻元素原子用6-311++g(d，p)全电子基组集合。本文的所有计算均应用密度泛函理论的B3LYP方法，在Gaussian03WB03程序下完成。
本文第一次对Al_xO_y(x=1～2，y=1～3)系列分子的基态结构，常温下的热力学函数、电离能、零点能、完全离解能，基态几何构型、谐振频率及红外谱强度进行系统的研究，首次对AlO_3分子的结构及光谱进行了研究，并找到它的基态结构。发现它比AlO，AlO_2分子更稳定，并对铝氧化生成该系列分子的热力学函数进行了系统的分析，进一步研究了该系列分子的热力学稳定性。计算结果都与查到的
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 Al_2O_3 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, AlO_2, Al_2O and AlOH molecules were obtained through the atom molecule static mechanics principle(AMRS). They are AlC(X~4∑)、 AlO(X~2∑)、 AlO_2((X|~) ~2∏_g)、 Al_2O((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 AlO_2 ((X|~) ~2∏_g) and Al_2O ((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.
引文
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