I am simulating crystal structures of tricalcium silicate, dicalcium silicate, etc. to obtain the IR spectra of the molecules using CASTEP. When I do the Anaylsis of the IR spectrum, I can see all the vibrational modes. I want to understand the bending/stretching modes in the MIR/FIR frequency region - such as symmetric/asymmetric or in-plane/out-of-plane.
But, I don't want to confirm the type of modes only from vizualization, I want to quantify the type of modes, from the change in bond angle, amplitude of vector, direction etc. For this purpose, I want to know vectors for each atom of all the vibrational modes. I couldn't find this information in the CASTEP output file. I found a file .phonons file which was hidden but in that file, but the values are not matching with the IR frequencies and amplitudes as seen in the CASTEP output file or in the IR spectra window where I see the vibrational modes. I am not sure why they are different.
I would be obligded if I can get some help regarding this.
Mr. Ray,
You could process your output file using GaussView (http://gaussian.com/gaussview6/), for example.
Please check this link. http://www.travis-analyzer.de/
Also check https://drive.google.com/file/d/0B2lwHx7qz0qLNm54aHBSTzdZZE0/view Page: 9.
I hope this info would helpful for you.
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