【摘要】 采用原子与分子反应静力学的群论原理、微观过程的可逆性原理和能量最低原理分析了同位素分子Au79 Br和Au81Br基态X1Σ+的对称性和离解极限;采用Herzberg的同位素理论分析了AuBr分子基态X1Σ+主要光谱数据的同位素效应;分析探讨了光谱数据同位素效应对分子势能函数的影响.结果表明,正确的离解极限是确定同位素参数的重要依据,AuBr分子基态X1Σ+光谱数据的同位素效应是较弱的效应,对势能函数ECM势的二阶展开系数有一定的表现,三阶展开系数大大小于同位素理论的预计,导致排斥势有较大偏差,长程势尤其是渐近行为的效果与同位素理论的预计符合较好.更多还原

【Abstract】 The symmetry and dissociation limit of Au79Br and Au81Br in the ground state X1Σ+ are analyzed with the group theory principle,the principle of microreversibility and the minimum energy principle of atomic and molecular reaction statics.The isotope effects of the main spectrum data between Au79 Br and Au81Br in the ground state X1Σ+ are analyzed using Herzberg’s isotopic theory.Based on the above analyses,the impacts of the structure properties from isotope effects of the spectrum data on molecular potential energy function are discussed.The results show that the right dissociation limit is an important basis for the determination of isotope parameters,that the isotope effect of spectral data for the Au79Br and Au81Br in the ground state X1Σ+ is relatively weak,that to potential energy function(ECM potential),the second-order expansion coefficient shows some differences and the third-order expansion coefficient is significantly lower than the isotopic theory-based estimation,resulting in obvious differences between the experiment and Herzberg’s reject potential energy data,and that their long-range potential,especially their asymptotic behavior,is in good agreement with the expectation of the isotopic theory.更多还原