Cross section database ====================== CS_DBASE is a database of cross sections and rate constants of resonance processes in electron-molecule scattering. Processes of associative electron detachment (AED), dissociative electron attachment (DEA) and vibrational excitation of hydrogen halides (HF, DF, HCl, DCl, HBr, DBr, HI and DI) and molecular hydrogen (H2 and D2) are included. Present database comprises all bound states with vibrational quantum number nu = 0 - 8 and rotational quantum number J = 0 - 50. Data are calculated for colision energies 0 eV - 4 eV for hydrogen halides and 0 eV - 5 eV for molecular hydrogen with 5 meV step. All data were acquired using the most recent nonlocal resonance models. Units used in the database: cross sections A^2 energy eV temperature K rate constants cm^3/s REFERENCES: Theory overview: W. Domcke, Phys. Rep. 208, 97 (1991) H2, D2: M. Cizek, J. Horacek and W. Domcke, J. Phys. B 31, 2571 (1998) HF, DF: M. Cizek, J. Horacek, M. Allan, I. I. Fabrikant and W. Domcke, J. Phys. B 36, 2837 (2003) HCl, DCl: M. Cizek, J. Horacek and W. Domcke, Phys. Rev. A 60, 2873 (1999) HBr, DBr: M. Cizek, J. Horacek, A.-Ch. Sergenton, D. B. POpovic, M. Allan, W. Domcke, T. Leininger and F. X. Gadea, Phys. Rev. A 63, 062710 (2001) HI, DI: J. Horacek, W. Domcke and H. Nakamura, Z. Phys. D 42, 181 (1997) 1. DATA STRUCTURE ----------------- Data are sorted in files according the initial state of the target molecule (for DEA and VE processes) or according the rotational quantum J (for the AED process). 1.1 Dissociative electron attachment ------------------------------------ Cross section of DEA to each ro-vibrational state of the target molecule are stored in single file. For the directory structure see the example. EXAMPLE: DEA to HBr molecule in the vibrational state nu = 1 (first excited state) and rotational state J = 5: Data file: '\CS_DBASE\HBr\DA\nu01\da01J05.dat' File structure: # DEA to HBr molecule cross section. !process description # Initial state: nu = 1 J = 5 !initial state of the target molecule # Energy = -3.4115E+00 eV !ro-vibrational energy of the target molecule # # Max. energy = 4.0000E+00 eV resolution = 5 meV !energy grid description # Threshold = 4.7896E-02 eV !channel threshold # # Energy DEA c.s. 5.0000E-02 1.7119E+02 !cross section data (two columns) ... Rate constants are stored in the 'Rates' subfolder of the 'DA' directory in two files - 'k.dat' for rate constants in non-equilibrium system (different temperatures of the target molecules and electron gases) and 'k_equilibrium.dat' for equilibrium system with the same temperature of the target molecules and electron gases (Tt = Te). 'CS_DBASE\HBr\DA\Rates\k.dat' # Rate constants for the DA process to HBr molecule # Tt[K] Te[K] k[cm^3/s] # 100 100 1.7568E-025 ... 'CS_DBASE\HBr\DA\Rates\k_equilibrium.dat' # Equilibrium rate constants for the DA process to HBr molecule # Tt[K] k[cm^3/s] # 100 1.7568E-025 ... 1.2 Vibrational excitation -------------------------- Cross sections of the (de-)excitation of the molecule from particular ro-vibrational state (nu,J) to vibrational states 0 - 8 with the same J are stored in the same file. EXAMPLE: VE of the HBr molecule in initial state (nu = 1, J = 5), final states (nu = 0 - 8, J = 5): Data file: '\CS_DBASE\HBr\VE\nu01\ve01J05.dat' File structure: # HBr molecule VE cross sections. !process description # Initial state: nu = 1 J = 5 !initial state of the target molecule # Energy = -3.4115E+00 eV !ro-vibrational energy of the target molecule # # Max. energy = 4.0000E+00 eV resolution = 5 meV !energy grid description # # Channel: 1 -> 0 1 -> 1 1 -> 2 1 -> 3 1 -> 4 ... # Thrshld: 0.0000E+00 0.0000E+00 3.0068E-01 5.8751E-01 8.6050E-01 ... # 5.0000E-03 1.9900E+03 2.5998E+03 ... Line no. 7 contains the channel description and line no. 8 thresholds of the actual channels. In the data part new column appears when the particular channel opens. 1.3 Associative electron detachment ---------------------------------- Cross section of the AED are sorted to files according to the rotational quantum number of the system. Total integral AED cross section is stored in the file '\CS_DBASE\molecule\AD\adTot.dat' EXAMPLE: AED in the H + (Br-) collisions, final states of the HBr molecule (nu = 0 - 8, J = 5)" Data file: '\CS_DBASE\HBr\AD\adJ05.dat' File structure: # Partial AD cross sections, HBr molecule. !process description # Rotational state: J = 5 !rotational state of the system # Energy = -3.7260E+00 eV !rovibrational energy of HBr(nu = 0,J) # # Max. energy = 4.0000E+00 eV resolution = 5 meV !energy grid description # # Channel: Total AD -> 0 AD -> 1 AD -> 2 AD -> 3 ... # Thrshld: 0.0000E+00 0.0000E+00 0.0000E+00 2.5278E-01 5.3962E-01 ... # 5.0000E-03 1.3550E+01 3.1065E+00 1.0443E+01 .... Line no. 7 contains the channel description (in column Total is the total AED cross section at given J - sum of all the following columns) and line no. 8 thresholds of the actual channels. Each column appears at the threshold of the particular channel. Rate constants are stored in the file 'k.dat' in the 'Rates' subfolder of the 'AD' directory. For AED process rate constants depend only on the plasma temperature. 2. CROSS SECTION VIEWER ----------------------- For easier viewing and processing of the data the application 'CSview.exe' is included on your CD (or can be downloaded together with the database). For detailed instructions see 'CSview Reference.pdf'. If you have downloaded the database from the internet you have to hold the directory structure described in this document - simply extract all the downloaded archives to the same directory and set this directory as a database directory in the viewer. You can build the 'index.dat' file using 'index.exe' (run it in the database directory). It improves the functionality of the viewer. 3. CONTACTS ----------- Premysl Kolorenc kolorenc@mbox.troja.mff.cuni.cz Institute of Theoretical Physics Faculty of Mathematics and Physics Charles University in Prague V Holesovickach 2 180 00 Praha 8 Czech Republic