The following options are available when Raman spectrum is selected from the list of properties.
Results file: Select the CASTEP results file from which the Hessian (dynamical matrix) and ATP tensor (Born charges) information will be taken. When more than one set of results are available, use the button to browse the current directory and appropriate subdirectories for results files.
Function: Specify whether to calculate the Intensity or the Activity of the vibrational mode.
Temperature: If the intensity of the vibrational mode is being calculated set the temperature in Kelvin.
Incident light: If the intensity of the vibrational mode is being calculated specify the wavelength of the incident light in nm. The default value of 514.5 nm corresponds to a standard Ar laser. Other popular wavelengths for laser Raman spectrometers include 632.8 nm (He-Ne), 785 nm (diode), and 1064 nm (Nd:YAG).
Smearing: Specify the type of broadening (Gaussian or Lorentzian) and width to be used. Default Lorentzian broadening with width = 20.0 cm-1.
Units: Specify the units for the X axis of the spectrum, options are:
Reverse wavenumber axis: When checked, indicates that the values on the X axis will decrease from right to left.
Reverse intensity axis: When checked, indicates that the values on the Y axis will decrease from bottom to top.
Once a Hessian has been imported, vibrational mode frequencies and, if ATP tensors were calculated, absorption intensities can be displayed in the form of a list of values or graphically as a vibrational spectrum using the Vibrational Analysis tool.
View: Displays the selected Raman spectrum.
|Menu||Modules | CASTEP | Analysis | Raman spectrum|
|Toolbar||| Analysis | Raman spectrum|
Analyzing CASTEP results
Visualizing vibrational spectra
IR spectrum selection - CASTEP Analysis dialog
Requesting polarizability, IR and Raman spectra
CASTEP Analysis dialog