Comparative Atomic Charges on Na+-(H2O)n (n = 1-6) Clusters

Nizam Uddin; Cheol Ho Choi

doi:10.1002/bkcs.10155

Comparative Atomic Charges on Na⁺-(H₂O)_n (n = 1-6) Clusters

Nizam Uddin, Cheol Ho Choi

Kyungpook National University

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3 Scopus citations

Abstract

The performance of our mean gradient charge (MGC) concept was systematically investigated by adopting Na⁺-(H₂O)_n (n = 1-6) model clusters. The Mulliken charges are sensitive to the choice of theories and basis sets, and ChelpG charges abnormally behave with the system size. MGC and "atoms-in-molecules" (AIM) show small mean standard deviations (∼0.02) with the choice of the theory and the basis set. However, an unpredictable value was found in AIM predictions. Both natural population analysis (NPA) and MGC yielded smooth and monotonic curves as a function of the system size. Therefore, MGC appears to have desirable properties in the consistent and reliable predictions of atomic charges.

Original language	English
Pages (from-to)	827-831
Number of pages	5
Journal	Bulletin of the Korean Chemical Society
Volume	36
Issue number	3
DOIs	https://doi.org/10.1002/bkcs.10155
State	Published - 1 Mar 2015

Keywords

Atomic charge
Charge transfer
Mean gradient charge
Na-(HO) (n = 1-6)

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10.1002/bkcs.10155

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abstract = "The performance of our mean gradient charge (MGC) concept was systematically investigated by adopting Na+-(H2O)n (n = 1-6) model clusters. The Mulliken charges are sensitive to the choice of theories and basis sets, and ChelpG charges abnormally behave with the system size. MGC and {"}atoms-in-molecules{"} (AIM) show small mean standard deviations (∼0.02) with the choice of the theory and the basis set. However, an unpredictable value was found in AIM predictions. Both natural population analysis (NPA) and MGC yielded smooth and monotonic curves as a function of the system size. Therefore, MGC appears to have desirable properties in the consistent and reliable predictions of atomic charges.",

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N2 - The performance of our mean gradient charge (MGC) concept was systematically investigated by adopting Na+-(H2O)n (n = 1-6) model clusters. The Mulliken charges are sensitive to the choice of theories and basis sets, and ChelpG charges abnormally behave with the system size. MGC and "atoms-in-molecules" (AIM) show small mean standard deviations (∼0.02) with the choice of the theory and the basis set. However, an unpredictable value was found in AIM predictions. Both natural population analysis (NPA) and MGC yielded smooth and monotonic curves as a function of the system size. Therefore, MGC appears to have desirable properties in the consistent and reliable predictions of atomic charges.

AB - The performance of our mean gradient charge (MGC) concept was systematically investigated by adopting Na+-(H2O)n (n = 1-6) model clusters. The Mulliken charges are sensitive to the choice of theories and basis sets, and ChelpG charges abnormally behave with the system size. MGC and "atoms-in-molecules" (AIM) show small mean standard deviations (∼0.02) with the choice of the theory and the basis set. However, an unpredictable value was found in AIM predictions. Both natural population analysis (NPA) and MGC yielded smooth and monotonic curves as a function of the system size. Therefore, MGC appears to have desirable properties in the consistent and reliable predictions of atomic charges.

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Comparative Atomic Charges on Na⁺-(H₂O)_n (n = 1-6) Clusters

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