Evaluation of Ionic Mobilities by Coupling the Scattering on Atoms and on Electron Density

摘要: A recently developed method to calculate gas-phase mobilities by scattering on electron density isosurfaces (SEDI) has been applied carbon cluster ions. The investigation covered species belonging all major structural families identified in drift tube studies (chains, monocyclic and bicyclic rings, graphite sheets, fullerenes). Relative cross sections of Cn- Cn+ predicted SEDI are excellent agreement with the measurements across a wide range sizes shapes. However, absolute values could not be fit for either charge state. This happens because ignores long-range ion−buffer gas interaction known important many systems including clusters. To overcome this problem, we propose new technique evaluate coupling trajectory calculations. approach allows one introduce repulsive accurately still account attractive part potential. hybrid SEDI−TC treatment found substanti...