井冈山大学学报（自然科学版）
井岡山大學學報（自然科學版）
정강산대학학보（자연과학판）
JOURNAL OF JINGGANGSHAN UNIVERSITY(SCIENCE AND TECHNOLOGY)
2013年
4期
15-18
,共4页
HCO分子%势能函数%密度泛函B3LYP方法
HCO分子%勢能函數%密度汎函B3LYP方法
HCO분자%세능함수%밀도범함B3LYP방법
HCO molecule%potential energy function%density functional theory B3LYP
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( X 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。
採用B3LYP密度汎函方法計算優化齣HCO分子基態的結構參數，離解能和力常數。用多體項展式理論導齣基態HCO分子( X 2A′~)的解析勢能函數，其勢能麵正確地複現齣HCO分子的平衡結構特徵。
채용B3LYP밀도범함방법계산우화출HCO분자기태적결구삼수，리해능화력상수。용다체항전식이론도출기태HCO분자( X 2A′~)적해석세능함수，기세능면정학지복현출HCO분자적평형결구특정。
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 ν1(A′)=1098.78 cm-1, ν2 (A′)=1933.72cm-1and ν3(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 constructed, 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.
