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期刊论文

Ab initio analysis of geometric structures of BeHe+n (n=1-12) clusters

仲崇立Xinping Bu Chongli Zhong*

Chemical Physics Letters 392 (2004) 181-186,-0001,():

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摘要/描述

The BeHeþn clusters with n=1-12 were investigated by ab initio calculations at the level of MP2 (full)/6-311+G (2d, 2p). All the most stable geometric structures were obtained. It is found that the first solvation shell around the beryllium ion core is completed at n=12, and the mechanism of cluster forming can be explained in terms of the solvated ion core model. The effects of basis set superposition error (BSSE) correction and zero-point vibrational energy (ZPE) correction to the energies were considered in the calculations.

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