元素簇合物He-NC2+的几何构型的ab initio 研究

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 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Stbnchronous Trasit-Guided Quasi-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。

Ab Initio Study on Geometries of Elemental Cluster HeNC2+

The seven geometries and bonding properties of the open shell elemental cluster CNHe2+ 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 CNHe2+ have been obtained using synchronous trasit-guided quasi-newton (STQN) method.