This dataset contains the relevant spectral files for the room
temperature CH2I2 rovibrational spectrum and simulations
1. Experimental spectrum
Filename: CH2I2_full_experimental_spectrum.txt
This is a text file containing the full experimental spectrum from 2932.61 to 3125.44 cm^-1
Y axis is absorbance based on ln(I/I0), where I is the signal image and I0 is the background image,
this can y axis can be converted to absorption cross section (cm^2 molecule^-1) using the parameters:
concentration: (6.8 +/- 1.3) x 10^15 cm^3 molecule^-1
path length: 560 +/- 60 cm
2. Nu_6 experimental simulations
Filename: CH2I2_nu6_final_simulation.pgo
This is a Pgopher file containing the final simulation for the nu_6 vibrational transition.
Version 11 of Pgopher is needed to open this file, which is freely available from the
Pgopher website: http://pgopher.chm.bris.ac.uk/
The simulation is valid from 3025 to 3120 cm^-1 and covers 6 vibrational transitions. The y axis is automatically
in normalised intensity.
Important parameters: Temperature: 300 K, gaussian broadening: 0.0023 cm^-1, lorenztian broadening: 0.0174 cm^-1
Filename: CH2I2_nu6_final_simulation.dat
This is a data file containing the final simuation for the nu_6 vibrational transitions. This is the exact same
as the pgopher file stated above but in data form so it can be easily opened in Notepad, Excel, etc. if the Pgopher
file cannot be accessed.
The x axis ranges from 3025 to 3120 cm^-1 and the y axis is just a normalised intensity
Filename: CH2I2_nu6_final_simulation_linelist.txt
This is a txt file containing the final simuation for the nu_6 vibrational transitions. This is the exact same simulation
as the Pgopher and dat file above, but in line list form.
The x axis ranges from 3025 to 3120 cm^-1 and the y axis is intensity expressed as a fraction of the strongest line.
For the line list, the broadening parameters stated above have been removed and lines below a threshold of 5 x 10^-7
have not been included.
3. Nu_1 experimental simulations
Filename: CH2I2_nu1_final_simulation.pgo
This is a Pgopher file containing the final simulation for the nu_1 vibrational transition.
Version 11 of Pgopher is needed to open this file, which is freely available from the
Pgopher website: http://pgopher.chm.bris.ac.uk/
The simulation is valid from 2960 to 3040 cm^-1 and covers 5 vibrational transitions. The y axis is automatically
in normalised intensity.
Important parameters: Temperature: 300 K, gaussian broadening: 0.0023 cm^-1, lorenztian broadening: 0.0174 cm^-1
Filename: CH2I2_nu1_final_simulation.dat
This is a data file containing the final simuation for the nu_1 vibrational transitions. This is the exact same
as the pgopher file stated above but in data form so it can be easily opened in Notepad, Excel, etc. if the Pgopher
file cannot be accessed.
The x axis ranges from 2960 to 3040 cm^-1 and the y axis is just a normalised intensity
Filename: CH2I2_nu1_final_simulation_linelist.txt
This is a txt file containing the final simuation for the nu_1 vibrational transitions. This is the exact same simulation
as the Pgopher and dat file above, but in line list form.
The x axis ranges from 2960 to 3040 cm^-1 and the y axis is intensity expressed as a fraction of the strongest line.
For the line list, the broadening parameters stated above have been removed and lines below a threshold of 5 x 10^-7
have not been included.
5. Computational Outputs
Filename: CH2I2_B3LYP_anharm.log
This is a log file from Gaussian 09. This log file can be easily opened in Notepad.
Method: B3LYP
Basis set: def2QZVPP
Filename: CH2I2_B3P86_anharm.log
This is a log file from Gaussian 09. This log file can be easily opened in Notepad.
Method: B3P86
Basis set: def2QZVPP
Filename: CH2I2_M062X_anharm.log
This is a log file from Gaussian 09. This log file can be easily opened in Notepad.
Method: M062X
Basis set: def2QZVPP
Filename: CH2I2_wB97X_anharm.log
This is a log file from Gaussian 09. This log file can be easily opened in Notepad.
Method: wB97X
Basis set: def2QZVPP
Filename: CH2I2_MP2_anharm.log
This is a log file from Gaussian 09. This log file can be easily opened in Notepad.
Method: MP2
Basis set: MidiX
6. Computational Simulations
Filename: CH2I2_nu6_wB97X_simulation.pgo
This is a pgopher file containing the final simulation based on the computational results from the wB97X/def2QZVPP
method and basis set. This file contains the nu_6 simulation, and incoporates 6 transitions from 3025 to 3120 cm^-1.
A semi empirical method was used to the calculate the upper state constants in this simulation.
Filename: CH2I2_nu6_wB97X_simulation.dat
This is a data file containing the final simulation based on the computational results from the wB97X/def2QZVPP
method and basis set. This file contains the nu_6 simulation, and incoporates 6 transitions from 3025 to 3120 cm^-1.
The y axis is in normalised intensity.
A semi empirical method was used to the calculate the upper state constants in this simulation.
Filename: CH2I2_nu1_wB97X_simulation.pgo
This is a pgopher file containing the final simulation based on the computational results from the wB97X/def2QZVPP
method and basis set. This file contains the nu_1 simulation, and incoporates 5 transitions from 2960 to 3040 cm^-1.
A semi empirical method was used to the calculate the upper state constants in this simulation.
Filename: CH2I2_nu1_wB97X_simulation.dat
This is a data file containing the final simulation based on the computational results from the wB97X/def2QZVPP
method and basis set. This file contains the nu_1 simulation, and incoporates 5 transitions from 2960 to 3040 cm^-1.
The y axis is in normalised intensity.
A semi empirical method was used to the calculate the upper state constants in this simulation.