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uh i will talk about the software in general introduce it and also talk about the upcoming release quantum electron collagen qec one two i will first just remind what has already been said about how elephant scattering data is important for plasma physics then i will briefly introduced our matrix method which is uh behind our software show the software and talk about the fear of vibrational excitation and how it's implemented like my colleague sebastian and martin said it's very important to input correct reactions and have the right data for the reactions this is an example from an experimental paper about the influence of vibrational temperature on the argon nitrogen discharge the graphs shown here show how the concentration of argon and the vibrational temperature and the electron number density are all dependent on each other so the only uh thing to take from here is that it's extremely important to include all data correctly but also vibrational excitation plays an important role and has to be computed properly and included in the data set this is the list of electron scattering reactions that were capable of calculating using our software quantum policy and there is an overlap with the list that sebastian showed so far in the previous versions of the software we were able to compute elastic scattering cross-sections uh electron excitation and rotational excitation by electron impact the state of electron attachment uh ionization and dissociation and the feature we are including in the new release is vibrational exploration the theory behind the entire software the main theory of the electron molecule scattering is so-called armatrix theory the very basic idea behind this theory is that you can you have a system of the n electron molecule and the n plus first incoming electron and when this incoming electron is close to the molecule and forms in plus one electron system you can treat all the electrons as indistinguishable in the inner region when the incoming electron is far away in the so-called outer region you may use just an approximate approximate radial solution in the effective potential the two solutions uh in the inner and outer region are then matched at the boundary and the matrix of the coefficients is called the r matrix hence the name of the method inside of this our matrix here in the inner region one is going to solve the time independent schrodinger equation with a uh for fixed nuclei for the n plus one electron problem and using the trial wave function which includes the target states the continuum orbitals and the square integrable functions uh which form the n plus one electron system orbitals when solving the problem uh you will have the choice of either frozen of the target electrons in the orbitals or allowing some number of elephants to excite between active orbitals the first method is called static exchange and it's good for computing elastic scattering collisions uh potential rotational excitation and the second one is called coupling there is a set of sort of fortran codes which allow us to implement this theory numerically and produce the cross-sections it's called the ukr mole or the newer version is called eukaryotes and it's developed in the groups of professor johnson tennyson and ximena garfinkel and by many collaborators and what we do at guantanamo we developed the interface on top of those codes the previous product we had was called quantum alan and the new one uh which we developed and released in 2019 is called quantum of ec acquisition there is a paper by uh bridget cooper who is going to talk later at all uh in items and you can check it for details now i want to show how the software actually looks like just start with setting up the molecule you can either open an example or a geometry file uh or just add items one by one this is a water molecule i have here then the symmetry of the molecule will be automatically detected by a the back moleb you can choose the type of orbitals the you will be using this picture shows the molecule inside of the matrix here you're free to pick the energy grid you need and the last panel is just the processes that you are interested in so here we have ticked uh elastic scattering electronic excitation ionization and a number of other processes i will not run it now but i will show the results from a pre-run example yes so you'll get data files which can be used later in the simulation and you also get graphical results which you can plot as you wish this is excited states and you have the the datasheet with all the setup and output data so now the the new feature that we're introducing in the release is vibrational excitation and we added the code by our customer and collaborated which is leftokulen from the university of central florida british life has been using quantum open and now he's using quantum mode vc to produce the data he needed further for vibrational excitation and what he did is uh neglecting the rotations and assuming that the changes in geometry are small he computed the vibrational excitation cross section using the partial derivative derivatives of the scattering s matrix now the s matrix can be built from key matrices which come as a standard output of random current molecule at each geometry stretch or band for each vibrational mode you can produce those k matrices arrive to s matrix and compute the cross section this is an example from a paper from which is love it is actually not only about vibrational excitation but also dissociative recombination for bf3 plus [Music] so they uh the group varied uh basis sets to arrive to better accuracy and consider different vibrational modes stretching bending and this is the initiative recombination the next examples are already our own produced with pc this is for water which i showed the graph shows calculated results for different modes with solid lines and uh various experimental and theoretical results with dots and dashed lines and the agreement is pretty good i again should note that using the software versus experiment allows to distinguish between different modes and it is actually important because potentially different vibrational modes can lead to different dissociation channels this is an example for methane they saw the vibrational excitation cross-sections for different modes and the total cross-section and just to show that you can compare to results from quantum db these are some literature results versus our calculated result yeah you can see the maximum at around 10 even in both cases the the model has been developed for systems without resonances and that has a good agreement for those systems however have tested it for a molecule that does have a resonance ocs and the dots show experimental results and error bars and the curve shows a total vibrational excitation calculated the species uh although the result is not as good as for the previous examples i showed you can see that it can be used as a first step estimator and the order of magnitude is still pretty good um with this i want to conclude and say that a trial version of qc is free and available and if you're interested you should just email us and let us know and thanks for listening