The vibrational spectra and structural properties of Me7Eu2UO2(PO4)5 crystals

1997 ◽  
Vol 64 (4) ◽  
pp. 480-483 ◽  
Author(s):  
D. S. Umreiko ◽  
V. V. Syt’ko ◽  
K. V. Bokit’ko
Keyword(s):  
Structural Properties ◽  
Vibrational Spectra

Structural properties and vibrational spectra of 2-formyloxazole and its 2-thioformyl and 2-selenoformyl derivatives

2011 ◽  
Vol 1006 (1-3) ◽  
pp. 655-664 ◽  
Author(s):  
Zulhusni B. Saad ◽  
Shu Xian Chong ◽  
Zhi Xiang Wong ◽  
Hassan H. Abdallah ◽  
Abdulaziz A. Al-Saadi
Keyword(s):  
Structural Properties ◽  
Vibrational Spectra

scholarly journals Modelling of spectroscopic and structural properties using molecular dynamics

2014 ◽  
Author(s):  
Francesco Muniz-Miranda
Keyword(s):  
Molecular Dynamics ◽  
Structural Properties ◽  
Intermolecular Interactions ◽  
Computer Simulations ◽  
Vibrational Spectra ◽  
Blue Shift ◽  
Structural Features ◽  
Vibrational Frequencies ◽  
Molecular Vibrations ◽  
Confined Water

The work described here was carried out at the European Lab. for Non-Linear Spectroscopy (LENS) to achieve a better understanding of molecular vibrations employing computer simulations. H-bonds are the main intermolecular interactions affecting vibrational spectra and here it’s shown how they usually induce a (red or blue) shift on the vibrational frequencies of the groups engaged in them, and how this shift nicely correlates with structural properties. H-bonds can be present also in a bifurcated arrangement. In systems such as confined water, this bifurcated configuration has long lifetimes, allowing it to be studied by both spectroscopic and computational means. The computational protocols implemented and adopted here allow for a direct comparison between structural features and vibrational spectra.

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