Journal of Chemical Physics, Vol.104, No.1, 125-129, 1996
Effective Potential Methods in Variational Treatments of Electron-Molecule Collisions .2. Application to HBr
We report the results of variational calculations on low energy e(-)+HBr collisions using the complex Kohn method. We compare the results of all-electron numerical calculations with those in which effective core potentials are used. We present total, differential, and momentum transfer cross sections for electronically elastic scattering, as well as dissociative excitation cross sections for the low-lying electronic states that dissociate to ground-state neutral atoms. We find excellent agreement between the all-electron and core-potential results for all processes considered.
Keywords:EFFECTIVE CORE POTENTIALS;HIGHLY POLAR-MOLECULES;SCATTERING;ABINITIO;HCL;HF;RESONANCES;HALIDES;DBR