Electron-vibration approximation method for hydrogen isotope compounds Al2O3X(X=H, D, T)
Al2O3X(X=H, D, T)的电子振动近似理论方法研究

Keywords: Al2O3X (X=H,D,T) molecular cluster,thermodynamic function,hydrogen isotope effect,change of Gibbs free energy
Al2O3X(X=H,D,T)分子团簇,热力学函数,氢同位素效应,吉布斯自由能改变

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Abstract:

用密度泛函理论(DFT)方法在6-311++G(d,p)水平上对Al2O3X(X=H, D, T)分子较低能量的几何构型进行了优化. 计算结果表明该分子有两个可能基态, 即Al2O3X(X=H,D,T)(2A′)Cs和Al2O3X

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