摘要
采用B3LYP密度泛函方法计算优化出HCO分子基态的结构参数,离解能和力常数。用多体项展式理论导出基态HCO分子(2A')的解析势能函数,其势能面正确地复现出HCO分子的平衡结构特征。
The equilibrium structure of the HCO molecule has been optimized to be RHC=0.1125nm, rCO=0.1174 nm, 〈HCO = 124.56°, dissociation energy De=12.026 eV, harmonic frequencies vl（A＇）=1098.78 cm-1, v2 （A＇=1933.72cm-land v3（A＇）=2660.95 cm-1 by using Gaussian 09 program with Density functional theory （DFT） B3LYP method at 6-311＋＋G^＊＊ basis set level. The analytical potential energy function for HCO molecule was derived using many-body expansion method. The contours of the potential energy surface were conslzucted, which clearly reproduce the character of the accurate structure and dissociation energy for HCO molecule. Furthermore, the molecular static reaction pathways based on this potential energy function were investigated.
出处
《井冈山大学学报（自然科学版）》
2013年第4期15-18,共4页
Journal of Jinggangshan University (Natural Science)
基金
国家自然科学基金项目(11264020)
江西省教育厅科技研究项目(GJJ12463
GJJ10540)
井冈山大学博士科研启动基金(JZB11003)
