Comment on "dynamic factors in the reactions between the magic cluster Al 13 - and HCl/HI" by Q. H. Yuan, J. Li, and Z.-F. Liu, Phys. Chem. Chem. Phys., 2011, 13, 9871: A wavefunction instability problem

Young Kyu Han

doi:10.1039/c2cp23908f

Comment on "dynamic factors in the reactions between the magic cluster Al ₁₃ ^- and HCl/HI" by Q. H. Yuan, J. Li, and Z.-F. Liu, Phys. Chem. Chem. Phys., 2011, 13, 9871: A wavefunction instability problem

Young Kyu Han

Department of Energy and Materials Engineering

Research output: Contribution to journal › Review article › peer-review

2 Scopus citations

Abstract

We have investigated the wavefunction instabilities in the reaction between a metal cluster Al ₁₃ ^- 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.

Original language	English
Pages (from-to)	6639-6640
Number of pages	2
Journal	Physical Chemistry Chemical Physics
Volume	14
Issue number	18
DOIs	https://doi.org/10.1039/c2cp23908f
State	Published - 14 May 2012

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abstract = "We have investigated the wavefunction instabilities in the reaction between a metal cluster Al 13 - 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.",

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Comment on "dynamic factors in the reactions between the magic cluster Al ₁₃ ^- and HCl/HI" by Q. H. Yuan, J. Li, and Z.-F. Liu, Phys. Chem. Chem. Phys., 2011, 13, 9871: A wavefunction instability problem. / Han, Young Kyu.
In: Physical Chemistry Chemical Physics, Vol. 14, No. 18, 14.05.2012, p. 6639-6640.

Research output: Contribution to journal › Review article › peer-review

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T1 - Comment on "dynamic factors in the reactions between the magic cluster Al 13 - and HCl/HI" by Q. H. Yuan, J. Li, and Z.-F. Liu, Phys. Chem. Chem. Phys., 2011, 13, 9871

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N2 - We have investigated the wavefunction instabilities in the reaction between a metal cluster Al 13 - 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.

AB - We have investigated the wavefunction instabilities in the reaction between a metal cluster Al 13 - 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.

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Comment on "dynamic factors in the reactions between the magic cluster Al ₁₃ ^- and HCl/HI" by Q. H. Yuan, J. Li, and Z.-F. Liu, Phys. Chem. Chem. Phys., 2011, 13, 9871: A wavefunction instability problem

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