Finite nucleus Gaussian distribution

In some cases a finite nucleus is used, e.g., a Gaussian-type charge distribution... 

The point charge model is sufficiently accurate if one is interested in valence properties of atoms and molecules, however, more realistic finite nucleus models may be used instead. In recent years a Gaussian nuclear charge distribution (Visser et al. 1987),... 

A practical advantage of the finite-nucleus model is that extremely high exponents of the one-particle basis functions are avoided. Since for quantities of chemical interest it is not very important which nuclear model is actually used, the Gaussian charge distribution is often applied, being the most convenient choice. 

Figure 6.6 Comparison of ground-state energies E[glZ scaled by I7 obtained tor hydrogen-iike atoms from Schrodinger quantum mechanics (horizontal line on top at -0.5 hartree), from Dirac theory with a Couiomb potential from a point-like nucleus (dashed line) and from Dirac theory with a finite nuclear charge distribution of Gaussian form (thin black line). The highest energy of the positronic continuum states, -2meC, appears as a thick black line, which is bent because of the l/Z scaling.

Figure 6.7 This figure comprises the radial functions shown already in Figure 6.1, in Hartree atomic units, pius those obtained for Gaussian nuclear charge distribution for the one-electron atom with Z = 170. Oniy in the case of a finite nucleus, quantum mechanical states of atoms with nuciear charges Z > c are defined (c 137.037 in Hartree atomic units).

The use of Gaussian spinors in relativistic electronic structure calculations the effect of the boundary of the finite nucleus of uniform proton charge distribution. Chem. Phys., 225 (1997) 239-246. 

Many model potentials (pnuc f) have been used [131] but two have become most important in electronic structure calculations. These are the homogeneous and the Gaussian charge distributions. The homogeneously or uniformly charged sphere is a simple model for the finite size of the nucleus. It is piecewise defined, because the positive charge distribution is confined in a sphere of radius R. The total nuclear charge -f-Ze is uniformly distributed over the nuclear volume 4 rR /3,... 

At least inside the nucleus, P and Q are essentially Gaussian in shape. This means that in a method using a Gaussian basis set a nuclear charge distribution with a finite radius is preferred to a point nucleus the basis then has the right behavior at the origin, and the demands on the basis are smaller because of the cutoff in the potential (Visser et al. 1987, Ishikawa et al. 1985). 

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