دانلود گزارش کارورزی و کار آموزی

چکیده : 

The use of crystal vibrational modes and frequencies calculated for the periodic system to complement a

Translation Libration Screw (TLS) fit in the estimation of anisotropic displacement parameters (ADPs) of

hydrogen atoms in molecular crystals is proposed. As a test case we have used the para-nitroaniline crystal,

for which a reference set of ADPs has been obtained by performing a single crystal neutron diffraction

study at 100 K. Although the largest difference between estimated and experimental reference values

amounts to 0.06 Å2, this value being about six times the experimental uncertainty, the agreement is better

than three experimental uncertainties for 33 out of the total of 36 ADPs. The performance of the suggested

method, particularly for the amino atoms, is thoroughly analyzed.