Comparative Atomic Charges on Na+‐(H2O)n (n = 1–6) Clusters#. (20th February 2015)

• Record Type: Journal Article
• Authors: Uddin, Nizam; Choi, Cheol Ho
• Is Part Of: Bulletin of the Korean Chemical Society. Volume 36:Number 3(2015:Mar.)
• Page Start: 827
• Page End: 831
• Publication Date: 2015-02-20
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1002/bkcs.10155
• Languages: English
• ISSNs: 0253-2964

Abstract

<abstract abstract-type="main" id="bkcs10155-abs-0001"> <title> <x xml:space="preserve">Abstract</x> </title> <p id="bkcs10155-para-0002">The performance of our mean gradient charge (MGC) concept was systematically investigated by adopting Na⁺‐(H₂O)<italic>_n</italic> (<italic>n</italic> = 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.</p> </abstract>