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High temperature simulations of C3 (joint project with Laszlo Nemes)
User Instructions:
Unfortunately the architecture of the SpecView program did not allow logically for simultaneous simulations of the multiple bands of C3. The
difficulties lie in the fact that the particular state (such as Sigma, Pi, Delta ) has to be chosen in the list of constants for each of state in the transition. The declarations of the 3 functions of the model (as well as in the SpecView) are different from original version (functions NextQN(), StartQN(), and Inten()). All of it is very pertinent for the programmer (the source code for the model could be found here - linear_singlet_nolambda_multistates.cpp) but for the user this information is perplexing. To run the simulations simply follow the 3 steps:
- Copy the model file c3multiplebands.dll to your Models folder (the default is C:\Program Files\OSU\Program\SpecViewModels).
- Download and copy to your Windows directory (for example C:\Windows on my computer, should be the same folder that contains specview.ini file) specview_laszlo.ini file.
- Download and run SpecView_laszlo.exe altered engine which is suitable to work with the model. You still can run anytime any previously installed model with standard SpecView application.
Now the spectrum that you would see at the startup probably would not make much sense. What would you see simulated is the unity intensity lines, the positions of which are just the differences of all possible rotational states in excited vibronic state and ground vibronic state.
To put more sanity into simulation first you have to understand how the model works.
a) Each constants list in Constant Dialog of SpecView_laslo application contains 100 constants. That means you can make a simulation of 20 band simultaneously. The Excited State List of Constant Dialog of the application (as well as Ground State List) has 20 sets of constants (5 constant in each set) which completely describe the vibronic states of the molecule. The first constant of each set is Vfr_ specifies the position of the band as related to the first vibrationless level. The second constant in the set is Vstate_, which specifies the symmetry of the state Sigma, Pi, Delta etc., with the following convention
800 Sigma g +
801 - Sigma g
810 - Sigma u +
811 Sigma u -,
or in general 8 for Sigma, first 0/1 for g/u and last 0/1 for +/-
10 for Pi g
11 for Pi u
20 for Delta g
21 for Delta u
30 for Psi g
31 for Psi u (Psi if Lambda = 3)
I have to agree this notation is a little unintuitive but intuitiveness is what we have to sacrifice to get the multiband convoluted simulations
Pay attention that in order to give non-zero intensities all transition have to be u g or g u.
The meaning of constants Bv_, Dv_, Qv_ is self-explanatory, the only useful comment I can write here is that Qv_ is disregarded if the state is of Sigma symmetry (Lambda = 0, no Lambda doubling).
Every set of constants is numbered (from 0 to 19). The transitions are considered only between levels which are described by the set of constants with the same number, for example vibronic level 12 to vibronic level 12. That means if you want to simulate the transitions from Sigma g + ground state vibrationless level to Pi u, Delta u Sigma u vibronic levels in the excited electronic state you have to set constants for the constants in set 0, 1 and 2 in the ground electronic state as for Sigma g + level and for excited electronic state you have to set constants of 0, 1 and 2 blocks to values appropriate for description of Pi u, Delta u and Sigma u states correspondingly.
b) Now we have a system of 20 vibronic levels specified in the Ground State List of Constant Dialog, a system of 20 vibronic levels specified in the Excited State and the program calculates 20 vibrational rotational bands from vibronic level n in the ground set of states to the level n in the excited set of states.
There are a couple of parameters introduced in this model. Jmax specifies the max J used for rotational levels calculations. There are also 20 FcofBand_n parameters which signify the relative intensities of 20 bands like n to n , n = 0..19 simulated. All FcofBand_ parameters are properly numbered.
Parameter Vib_max specifies how many bands are requested to be simulated. The default number is 3, but could be set to up to 20.
If you set correctly the constants and Frank Condon factors and ready for the final simulation go to the Parameters Dialog Box and set the last non-standard parameter Unity to 0. I hope you enjoy the model, if you have additional questions send me e-mail, also, here you can find the
Test simulation test.svw of 3 bands altogether Pi u state in the ground state to . Sigma g + vibrtionless level in the excited electronic state, offset by 500cm-1 Pi g level, and, finally, offset by 1000cm-1 Delta g level. The test simulation should be open with SpecView_laszlo.exe only!
This is a real simulation for C3 C3_30K.svw where we simulate simultaniusly 20 vibronic bands. Here you can see hot temperature simulation for C3 - C3_3000K.svw. The bands entered correspond to the first 20 bands listed in TABLE 1 in Laser-induced fluorescence spectroscopy of the A1Piu-X1Sigmag+ transition in jet-cooled C3 by W. Balfour et al.(JCP, 101(12), Dec 15 1994 10343). FC factors are empirical and need to be refined in a long run. The test simulations should be open with SpecView_laszlo.exe only!
You are very welcome to leave comments or express feelings you experienced using SpecView. Your feedback is important for development of the best spectrum analysis tools.
Last revised on December 31, 1969, 7:00 pm