Issue 18, 2012

Comment on “Dynamic factors in the reactions between the magic cluster Al13 and HCl/HI” by Q. H. Yuan, J. Li, and Z.-F. Liu, Phys. Chem. Chem. Phys., 2011, 13, 9871: a wavefunction instability problem

Abstract

We have investigated the wavefunction instabilities in the reaction between a metal cluster Al13 and a simple molecule HI. This work shows that Hartree–Fock instability problems are appreciably responsible for the reported discrepancy between density functional and coupled-cluster results.

Graphical abstract: Comment on “Dynamic factors in the reactions between the magic cluster Al13− and HCl/HI” by Q. H. Yuan, J. Li, and Z.-F. Liu, Phys. Chem. Chem. Phys., 2011, 13, 9871: a wavefunction instability problem

Article information

Article type
Comment
Submitted
07 Dec 2011
Accepted
14 Feb 2012
First published
14 Feb 2012

Phys. Chem. Chem. Phys., 2012,14, 6639-6640

Comment on “Dynamic factors in the reactions between the magic cluster Al13 and HCl/HI” by Q. H. Yuan, J. Li, and Z.-F. Liu, Phys. Chem. Chem. Phys., 2011, 13, 9871: a wavefunction instability problem

Y. Han, Phys. Chem. Chem. Phys., 2012, 14, 6639 DOI: 10.1039/C2CP23908F

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