Reply to the 'Comment on "dynamic factors in the reactions between the magic cluster Al 13 - and HCl/HI": A wavefunction instability problem.' by Young-Kyu Han, Phys. Chem. Chem. Phys. 2012, DOI: 10.1039/C2CP23908F

Qinghong Yuan; Zhi Feng Liu

doi:10.1039/c2cp40433h

Reply to the 'Comment on "dynamic factors in the reactions between the magic cluster Al ₁₃ ^- and HCl/HI": A wavefunction instability problem.' by Young-Kyu Han, Phys. Chem. Chem. Phys. 2012, DOI: 10.1039/C2CP23908F

Qinghong Yuan
, Zhi Feng Liu^*

^*Corresponding author for this work

Chinese University of Hong Kong

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

1 Scopus citations

Abstract

The reaction between a metal cluster Al13 ^- and an inorganic molecule HI involves charge transfer and density functional calculations has deficiency to estimate the activation barrier due to the self-interaction error. Coupled-cluster calculation with single and double excitation (CCSD) based on spin-unrestricted Hartree-Fock wavefunction can improve the calculated barrier and the choice of basis set is important for the calculation. Energy difference can be as large as 4.9 kcal mol ^-1 for the reaction by using aug-cc-pvdz and 6-31++G** basis sets respectively.

Original language	English
Pages (from-to)	6641-6642
Number of pages	2
Journal	Physical Chemistry Chemical Physics
Volume	14
Issue number	18
DOIs	https://doi.org/10.1039/c2cp40433h
State	Published - 14 May 2012
Externally published	Yes

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title = "Reply to the 'Comment on {"}dynamic factors in the reactions between the magic cluster Al 13 - and HCl/HI{"}: A wavefunction instability problem.' by Young-Kyu Han, Phys. Chem. Chem. Phys. 2012, DOI: 10.1039/C2CP23908F",

abstract = "The reaction between a metal cluster Al13 - and an inorganic molecule HI involves charge transfer and density functional calculations has deficiency to estimate the activation barrier due to the self-interaction error. Coupled-cluster calculation with single and double excitation (CCSD) based on spin-unrestricted Hartree-Fock wavefunction can improve the calculated barrier and the choice of basis set is important for the calculation. Energy difference can be as large as 4.9 kcal mol -1 for the reaction by using aug-cc-pvdz and 6-31++G** basis sets respectively.",

author = "Qinghong Yuan and Liu, \{Zhi Feng\}",

year = "2012",

month = may,

day = "14",

doi = "10.1039/c2cp40433h",

language = "英语",

volume = "14",

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journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "Royal Society of Chemistry",

number = "18",

}

Reply to the 'Comment on "dynamic factors in the reactions between the magic cluster Al ₁₃ ^- and HCl/HI": A wavefunction instability problem.' by Young-Kyu Han, Phys. Chem. Chem. Phys. 2012, DOI: 10.1039/C2CP23908F. / Yuan, Qinghong; Liu, Zhi Feng.
In: Physical Chemistry Chemical Physics, Vol. 14, No. 18, 14.05.2012, p. 6641-6642.

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

TY - JOUR

T1 - Reply to the 'Comment on "dynamic factors in the reactions between the magic cluster Al 13 - and HCl/HI"

T2 - A wavefunction instability problem.' by Young-Kyu Han, Phys. Chem. Chem. Phys. 2012, DOI: 10.1039/C2CP23908F

AU - Yuan, Qinghong

AU - Liu, Zhi Feng

PY - 2012/5/14

Y1 - 2012/5/14

N2 - The reaction between a metal cluster Al13 - and an inorganic molecule HI involves charge transfer and density functional calculations has deficiency to estimate the activation barrier due to the self-interaction error. Coupled-cluster calculation with single and double excitation (CCSD) based on spin-unrestricted Hartree-Fock wavefunction can improve the calculated barrier and the choice of basis set is important for the calculation. Energy difference can be as large as 4.9 kcal mol -1 for the reaction by using aug-cc-pvdz and 6-31++G** basis sets respectively.

AB - The reaction between a metal cluster Al13 - and an inorganic molecule HI involves charge transfer and density functional calculations has deficiency to estimate the activation barrier due to the self-interaction error. Coupled-cluster calculation with single and double excitation (CCSD) based on spin-unrestricted Hartree-Fock wavefunction can improve the calculated barrier and the choice of basis set is important for the calculation. Energy difference can be as large as 4.9 kcal mol -1 for the reaction by using aug-cc-pvdz and 6-31++G** basis sets respectively.

UR - https://www.scopus.com/pages/publications/84861844998

U2 - 10.1039/c2cp40433h

DO - 10.1039/c2cp40433h

M3 - 文献综述

AN - SCOPUS:84861844998

SN - 1463-9076

VL - 14

SP - 6641

EP - 6642

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 18