کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5413298 | 1393477 | 2008 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
An ab initio molecular dynamics study of the frequency dependence of rotational motion in liquid water
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
We present a first principles calculation of the frequency dependence of rotational motion of OD bonds of deuterated water molecules in the liquid phase by means of ab initio molecular dynamics simulations. The fluctuating frequencies of the OD bonds are calculated through a time series analysis of the simulated trajectories and the frequency-resolved rotational dynamics are investigated in terms of the first and second-rank rotational correlation functions of the OD bond vectors. It is found that the short-time dynamics can depend significantly on the frequency which, in turn, is related to different hydrogen bonding environments, whereas the long-time dynamics is essentially frequency independent. A comparison of the current theoretical results with the recent polarization-resolved time dependent infrared spectroscopic results is also presented.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 143, Issue 1, 15 September 2008, Pages 31-34
Journal: Journal of Molecular Liquids - Volume 143, Issue 1, 15 September 2008, Pages 31-34
نویسندگان
Bhabani S. Mallik, Amalendu Chandra,