【摘要】 用自旋非限制性二阶微扰方法 (UMP2 ) ,标准 6 - 311G 基 ,优化得到了含氦簇合物离子He -NC2 +的 7个不同的几何构型 ,计算得到了它们的谐振动频率、红外强度和零点能 .用自旋非限制性四阶微扰方法 (UMP4)和偶合簇方法 (CCD) ,6 - 311G(3df,2pd)基组 ,计算了它们的总能量 .在这 7个构型中 ,有 3个是过渡态 ,它们是用SynchronousTrasit-GuidedQuasi-Newton (STQN)Methods优化得到的 .并计算得到了氦原子从直线构型He -N -C2 +到直线构型He -C -N2 +的迁移反应的势能曲线 .更多还原

【Abstract】 The seven geometries and bonding properties of the open shell elemental cluster CNHe 2+ have been investigated by means of unrestricted second-order Moller Plesset perturbation (UMP2) method.Calculations were performed using the 6-31G ** ,6-311G ** basis sets.The harmonic vibrational frequencies, infrared intensities, and zero-point vibrational energies have been determined.The total energies have been performed using unrestricted Moller Plesset perturbation theory to fourth order (UMP4) and unrestricted coupled-cluster method (UCCD) with the polarized 6-311G(3df,2pd) basis set.The three transition states of the migration of helium in CNHe 2+ have been obtained using synchronous trasit-guided quasi-newton (STQN) method.更多还原