Atomic density functions: atomic physics calculations analyzed with methods from quantum chemistry

Details Atomic density functions: atomic physics calculations analyzed with methods from quantum chemistry Atomic density functions: atomic physics calculations analyzed with methods from quantum chemistry

2011-02-09

arxiv.org/abs/1102.1914v1

Physics

Atomic Physics

35 pages, 9 Figures. submitted for proceedings of QSCP-XV (Cambridge 2010)

Scientific paper

This contribution reviews a selection of findings on atomic density functions and discusses ways for reading chemical information from them. First an expression for the density function for atoms in the multi-configuration Hartree--Fock scheme is established. The spherical harmonic content of the density function and ways to restore the spherical symmetry in a general open-shell case are treated. The evaluation of the density function is illustrated in a few examples. In the second part of the paper, atomic density functions are analyzed using quantum similarity measures. The comparison of atomic density functions is shown to be useful to obtain physical and chemical information. Finally, concepts from information theory are introduced and adopted for the comparison of density functions. In particular, based on the Kullback--Leibler form, a functional is constructed that reveals the periodicity in Mendeleev's table. Finally a quantum similarity measure is constructed, based on the integrand of the Kullback--Leibler expression and the periodicity is regained in a different way.

Affiliated with

Also associated with

No associations

Rating

Atomic density functions: atomic physics calculations analyzed with methods from quantum chemistry does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Atomic density functions: atomic physics calculations analyzed with methods from quantum chemistry, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Atomic density functions: atomic physics calculations analyzed with methods from quantum chemistry will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-650461