Abstract
An analytical formula for the distance dependence of the electric field gradient produced by a Gaussian charge density distribution n(r) is derived. This charge density is displaced by z 0 along the z-axis. The system has cylindrical symmetry; hence it suffices to calculate V zz(0). It turns out that V zz(0) is always smaller than the value with the total charge shrunk into a point. For distances larger than about four times the Gaussian width σ the expression approaches the point charge value. For z0 → 0, i.e., a spherically symmetric charge distribution around the origin, V zz(0) vanishes quadratically, as required by symmetry. A slab-wise calculation in cylindrical coordinates is presented which shows the contribution to V zz(0) for infinitesimally thin slabs as a function of distance from the origin. This analytical formula allows for a fast computation of electric field gradients from a given charge density distribution for Gaussian expansions of Slater-type orbitals. An example for a hydrogen atom will be given.
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Butz, T. (2005). The Electric Field Gradient Produced by a Gaussian Charge Density Distribution. In: Maier, K., Vianden, R. (eds) HFI/NQI 2004. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-30924-1_7
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DOI: https://doi.org/10.1007/3-540-30924-1_7
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-30923-9
Online ISBN: 978-3-540-30924-6
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