English

Bounds for the second and the third derivatives of the electron density at the nucleus

Atomic Physics 2009-11-13 v2 Chemical Physics

Abstract

Lower bound for ρˉ(0){\bar \rho}''(0), the second derivative of the spherically averaged atomic electronic density at the nucleus, and upper bound for ρˉ(0){\bar \rho}'''(0), the third derivative, are obtained respectively. It is shown that, for the ground state, ρˉ(0)10/3Z2ρ(0){\bar \rho}''(0) \ge {10/3} Z^2 \rho(0) and ρˉ(0)14/3Z3ρ(0){\bar \rho}'''(0) \le -{14/3}Z^3 \rho(0) where ZZ is the charge of the nucleus, and ρ(0)\rho(0) is the electron density at the nucleus. Tighter bounds for ρˉ(0){\bar \rho}''(0) and ρˉ(0){\bar \rho}'''(0) are also reported which are valid for both the ground state and excited states. Explicit illustration with the example of one-electron atomic ions is given.

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Cite

@article{arxiv.0709.4311,
  title  = {Bounds for the second and the third derivatives of the electron density at the nucleus},
  author = {Zhixin Qian},
  journal= {arXiv preprint arXiv:0709.4311},
  year   = {2009}
}

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4 pages