摘要
在2种密度泛函方法和适宜基组水平上,对(N2…CO)+体系可能存在的相互作用复合物进行了全自由度能量梯度优化,发现势能面上存在2个能量极小点,均为共平面型。 比较了它们之间的相对稳定性,并对其进行了轨道成键分析,同时探讨了最稳定结构A的正则振动模式。 通过消除基函数引起的重叠误差(BSSE)和零点振动能(ZPVE)的校正,精确求算出复合物结构A、B的相互作用能DE分别为125.0和61.0 kJ/mol, 同等电子体(CO…CO)+相比,二者存在较大的差异。
Two hybrid Density Functional Theory (DFT) methods and two modest basis sets have been employed to investigate all possible structures of the (N2…CO)+ system, showing there exist two relative stable complexes verified by vibration analysis on the potential energy surface. Comparisons of their relative stability are made and the precise interaction energies of the two complexes are also computed by using the full counterpoise procedure (FCP) applied for the BSSE and zero-point vibrational energy (ZPVE) correction. The results of computation indicate that the interaction between N2 and CO+ is weaker than that of its isoelectronic system (CO…CO)+ .
基金
国家自然科学基金(20273040
29973022)
高等院校国家重点实验室访问学者基金
教育部高等学校骨干教师培养基金资助课题
