AlH_2 ( ~2 A_1)体系的结构与势能函数

Analytical potential energy function for the ground state AlH_2 ( ~2 A_1)

在QCISD/6311++(3df,3pd)水平上,优化出AlH2(X2A1)分子稳定构型为C2v,其平衡核间距Re=1.592、∠HAlH=118.68°,同时也计算出振动频率。在此基础上,根据微观可逆性原则,正确地判断了离解极限。使用多体项展式理论方法,导出了基态AlH2分子的分析势能函数,该势能表面准确地再现了AlH2(C2v)平衡结构,然后根据势能函数等值图讨论了H+AlH反应和Al+H2反应的势能面静态特征。结果表明在H+AlH及Al+H2两个通道上均存在鞍点,垒高前者为0.61eV,后者为3.28eV。

Analytical potential energy function for the ground state 2A 1 of AlH 2 has been derived using many body expansion method. The present paper correctly determines the dissociation limits, based on group theory and atomic and molecular reactive statics(AMRS). Using the QCIDS and basis 6-311++G( 3df,3pd) , the present work has optimized the equilibrium geometry for the ground state 2A 1 of AlH 2, which is C 2v H Al H,whose angle, equilibrium nuclear distance and dissociation energy are 118.6766°, 1.592? and 5.11 eV respectively. Then, the potential energy function is successfully used for describing the equilibrium geometry of AlH 2, which is adequate accuracy in the whole region for the dynamical research.