کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5377277 | 1504337 | 2006 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Inelastic neutron scattering from liquid para-hydrogen by ring polymer molecular dynamics
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
We investigate the use of the ring polymer molecular dynamics (RPMD) method to calculate the incoherent dynamic structure factor of liquid para-hydrogen at a temperature of 14 K. Two different approximation schemes are considered: the RPMD approximation to the self relaxation function FËs(κ,t) and the Gaussian approximation to the intermediate scattering function Fs(κ, t). We find that both approximations give similar results for low momentum transfer, but that their predictions differ appreciably for κ > 1.5 Ã
â1. Exact moment constraints are then used to differentiate between the two approximations. These constraints suggest that the Gaussian approximation to Fs(κ, t) employing the RPMD velocity autocorrelation function is the more accurate of the two approximations for large κ. We end by comparing the results of this approximation with those of a recent inelastic neutron scattering experiment involving two different kinematic lines in the (κ, Ï) (momentum and energy transfer) plane.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 322, Issues 1â2, 6 March 2006, Pages 236-246
Journal: Chemical Physics - Volume 322, Issues 1â2, 6 March 2006, Pages 236-246
نویسندگان
Ian R. Craig, David E. Manolopoulos,