کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5413336 | 1506622 | 2008 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical characterization of structural and energetical properties of water clusters, by means of a simple polarizable water Hamiltonian
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical characterization of structural and energetical properties of water clusters, by means of a simple polarizable water Hamiltonian Theoretical characterization of structural and energetical properties of water clusters, by means of a simple polarizable water Hamiltonian](/preview/png/5413336.png)
چکیده انگلیسی
In a previous paper we introduced a new Hamiltonian model for polarizable water, based on the atomic charge density expansion, whose reliability should in principle be independent of the system conditions. In this work we refine and apply this model to describe the structural and energetical features of clusters of increasing dimension and to evaluate the second virial coefficient. Results show that, despite its simplicity, such Hamiltonian provides an efficient and rather accurate description of the systems studied.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 142, Issues 1â3, 20 August 2008, Pages 111-117
Journal: Journal of Molecular Liquids - Volume 142, Issues 1â3, 20 August 2008, Pages 111-117
نویسندگان
M. D'Alessandro, A. Di Lella, M. Aschi, A. Di Nola, A. Amadei,