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中文摘要：
用密度泛函理论的B3P86方法，对镍原子采用LANL2DZ收缩价基，碳原子和氧原子采用6—311＋G基组，时NiC、NiO和NiCO体系的结构进行优化，计算表明：NiC分子基态为1∑＋态，键长为Rc=0．16070nm，离解能为3．62948eV．NiO分子基态的平衡核间距为0．16784nm，其电子态为3∑-，离解能为3．45119eV，拟合得到Murrell-Sorbie势能函数；NiCO分子有两个线性稳定构型，其中一个构型为Ni—C≡O（C∞v），电子态为1∑＋，平衡核间距为RNiC=0．16621nm，Rco=0．11519nm，离解能为12．80476eV，另一个为Ni-O≡C（C∞v），电子态是1∑＋，平衡核间距为Rco=0．11470nm，RNiO=0．17636nm，离解能为11．24679eV．由微观过程的可逆性原理分析了分子的可能的离解极限，并用多体展式理论导出基态NiCO分子的势能函数，其等势面图准确地再现了NiCO分子的结构特征争离解能，由此讨论了Ni＋CO，NiC＋O，NiO＋C分子反应的势能面静态特征．
英文摘要：
Density functional theory （DFT） B3P86 have been used to calculate the equilibrium geometries and vibrational properties of the possible structures and electronic states of NiC, NiO and NiCO molecules with contracted valence basis set （LANL2DZ） for Ni atom and 6-311＋G for C and O atoms respectively. The present computational results predict that the ground electronic state of NiC is 1 ∑ ＋ with equilibrium geometry Rc=0. 16070 nm and the dissociation energy is 3. 62948 eV. Similarly, the ground electronic state of NiO is 3 ∑- with equilibrium geometry Re = 0. 16784 nm and the dissociation energy is 3. 45119 eV. The ground electronic state of Ni-C≡O is 1 ∑＋ （C∞v） with equilibrium geometries RNiC= 0. 16621 nm,Rco=0. 11519nm and the dissociation energy is 12. 80476 eV. At the same time, another metastable structure Ni--O≡C is found. Its equilibrium geometry and dissociation energy are Rco = 0. 11470 nm,RNiO =0. 17636 nm and 11. 24679 eV, respectively. Then, the analytic potential energy function of NiCO molecule is derived by many-body expansion theory for the first time. The contours of the potential energy surface are constructed, which clearly reproduce the character of the accurate structure and dissociation energy for NiCO. Furthermore, the molecular static reaction pathways based on this potential energy function are investigated.
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