Published March 2015
| Version v1
Journal article
Comparative atomic charges on Na+-(H2O)n (n + 1 - 6) clusters
Creators
- 1. Dept. of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University, Daegu (Korea, Republic of)
Description
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
Additional details
Publishing Information
- Journal Title
- Bulletin of the Korean Chemical Society
- Journal Volume
- 36
- Journal Issue
- 3
- Series
- 24 refs, 3 figs
- Journal Page Range
- p. 827-831
- ISSN
- 0253-2964
INIS
- Country of Publication
- Korea, Republic of
- Country of Input or Organization
- Korea, Republic of
- INIS RN
- 48066740
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- ATOMS; FORECASTING; PERFORMANCE; RELIABILITY; SENSITIVITY; YIELDS