GaN和GaN2分子基态的结构和解析势能函数

本文利用密度泛函方法,优化了CaN2基态(X2B2)的几何平衡结构,其对称性属于C2v,它的键角、平衡核间距和离解能分别为26.428°,0.2526 nm和9.574 eV.基于量子化学计算得出GaN和GaN2基电子态及其离解极限之后,利用计算数据和最小二乘法得到了GaN的M-S解析势能函数,并计算出各态的谐振频率、力常数和光谱数据.利用多体项展式理论首次得到了GaN2基态的解析势能函数,它准确表达了GaN2的平衡几何结构,在此基础上讨论了Ga N2和N GaN反应系统的反应动力学.

Theoretical study of Structural and analytical potential energy functions for the ground state of the GaN and GaN2

Using Density Function Theory,the present work has optimized the equilibrium geometry of GaN2,its symmetry is C2v and its bond angle,equilibrium nuclear distance and dissociation energy are 26.428°,0.2526 nm and 9.574 eV respectively.Using Density Function Theory we receive the ground states of GaN and CaN2 fire X3∑-、X2B2 respectively.Murrell-Sorbie analytical potential energy functions of GaN have been derived by using ab initio data and the least-square fitting method,and harmonic frequency,force oonstant and spectroseopic data also have been calculated.The analytic potential energy function for the GaN2 has been derived using many-body expansion theory for the first time,which shows exactly the equilibriumgeometry of GaN2.and the reactive dynamics investigation of the Ga+N2 and N+CaN reaction systems hasbeen discussed.