Electron-density-dependent fused-sphere surfaces derived from pseudopotential calculations.

摘要: Fused-sphere surfaces can be used to mimic a molecular "boundary" associated with constant value of the electron density. The simplest such fused-sphere models are constructed by using atomic radii for spherical isodensity individual atoms. In this work, we discuss extension model molecules containing atoms beyond second row. these many-electron systems, computation densities is usually simplified adopting pseudopotential (or effective-core potential) approach. Here, performance large- and small-core pseudo-potential calculations as tool derive radii. Our results provide an optimum set variable that build surfaces. This continuum provides simple approximation low-electron-density regions around heavy