التفاصيل البيبلوغرافية
| العنوان: |
Using molecular-dynamics simulations to understand and improve the treatment of anharmonic vibrations. II. Developing and assessing new Debye--Waller factors. |
| المؤلفون: |
Reilly, Anthony M., Morrison, Carole A., Rankin, David W. H., Mc Lean, K. Robin |
| المصدر: |
Acta Crystallographica: Section A (Wiley-Blackwell); Jul2011, Vol. 67 Issue 4, p346-356, 11p |
| مصطلحات موضوعية: |
CHEMICAL research, CURVILINEAR coordinates, LAGRANGIAN points, CRYSTALLOGRAPHY, PROBABILITY theory |
| مستخلص: |
The article presents a study that examines new anharmonic forms for the Debye-Waller factor aimed at modelling curvilinear and asymmetric motion. It shows that high-order even terms from the Gram-Charlier series may be important for modelling methyl-group libration. It reveals that molecular-dynamics data sets provide useful insights into the nature of anharmonic thermal motion. It suggests that addressing the problem in real space allows probability density functions (PDFs) to be developed. |
| قاعدة البيانات: |
Complementary Index |
Full Text Finder