Theoretical Study of Small (NaI)nClusters
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the study of practical and theoretical foundation of credit risk and its coverage
پس از بررسی هر کدام از فاکتورهای نوع صنعت, نوع ضمانت نامه, نرخ بهره , نرخ تورم, ریسک اعتباری کشورها, کارمزد, ریکاوری, gdp, پوشش و وثیقه بر ریسک اعتباری صندوق ضمانت صادرات ایران مشخص گردید که همه فاکتورها به استثنای ریسک اعتباری کشورها و کارمزد بقیه فاکتورها رابطه معناداری با ریسک اعتباری دارند در ضمن نرخ بهره , نرخ تورم, ریکاوری, و نوع صنعت و ریسک کشورها اثر عکس روی ریسک اعتباری داردو پوشش, وثی...
15 صفحه اولTheoretical study of magnetic susceptibility and optical activity of small molecules containing one chiral center
In the first part of this work, correlation between optical activity and elements of magnetic susceptibility tensor (MST) for five classes of model small molecules containing a single chiral center has been studied using quantum computational techniques at DFT-B3LYP level of theory with 6-311G basis set. Several molecular properties are used to reduce the MST elements prior to the examination o...
متن کاملTheoretical Study of Small ( NaI ) n Clusters
A systematic theoretical study of stoichiometric clusters (N aI) n up to n = 15 is performed using the ab initio Perturbed-Ion (PI) model. The structures obtained are compared to previous pair potential results, and observed differences between (N aI) n clusters and previous ab initio results for other alkali halide clusters are discussed. (N aI) n clusters with n up to 15 do not show yet a mar...
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Tetrahedrane is most strained and the smallest cage compound. It attracts organic chemists because ofits unusual bonding nature and highly symmetrical structure. However, many efforts to isolate theparent tetrahedrane have been unsuccessful because of the high reactivity and very short lifetimecaused by the strain in this molecule. Modeling of molecules for determination of structuralproperties...
متن کاملTheoretical study of small clusters of indium oxide: InO,
0166-1280/$ see front matter 2010 Elsevier B.V. A doi:10.1016/j.theochem.2010.02.016 * Corresponding author. Tel.: +1 9064872086; fax: E-mail address: [email protected] (R. Pandey). The structural, vibrational and electronic properties of small clusters of indium oxide ðInmOn;m;n 1⁄4 1;2Þ in the neutral and the ionic state are studied using first-principles method based on density functional theor...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 1997
ISSN: 1520-6106,1520-5207
DOI: 10.1021/jp970455j