کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5374302 | 1504262 | 2012 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Hydration structure and dynamics of a hydroxide ion in water clusters of varying size and temperature: Quantum chemical and ab initio molecular dynamics studies
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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: Hydration structure and dynamics of a hydroxide ion in water clusters of varying size and temperature: Quantum chemical and ab initio molecular dynamics studies Hydration structure and dynamics of a hydroxide ion in water clusters of varying size and temperature: Quantum chemical and ab initio molecular dynamics studies](/preview/png/5374302.png)
چکیده انگلیسی
⺠A theoretical study of hydroxide ion-water clusters is carried for varying cluster size and temperature. ⺠The structures of OHâ(H2O)n are found out through quantum chemical calculations for n = 4, 8, 16 and 20. ⺠The finite temperature behavior of the clusters is studied through ab initio dynamical simulations. ⺠The spectral features of OH modes (deuterated) and their dependence on hydrogen bonding states of water are discussed. ⺠The mechanism and kinetics of proton transfer processes in these anionic clusters are also investigated.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 400, 25 May 2012, Pages 154-164
Journal: Chemical Physics - Volume 400, 25 May 2012, Pages 154-164
نویسندگان
Arindam Bankura, Amalendu Chandra,