GaN和GaN_2分子基态的结构和解析势能函数(英文)

Theoretical study of structural and analytical potential energy functions for the ground state of the GaN and GaN_2

本文利用密度泛函方法,优化了GaN2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.

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 GaN2 are X^3∑^- ,X^2B2 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 constant and spectroscopic 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 equilibrium geometry of GaN2, and the reactive dynamics investigation of the Ga ＋ N2 and N ＋ GaN reaction systems has been discussed.