Subshell Fitting of Relativistic Atomic Core Electron Densities for Use in QTAIM Analyses of ECP-Based Wave Functions

2011 ◽  
Vol 115 (45) ◽  
pp. 12879-12894 ◽  
Author(s):  
Todd A. Keith ◽  
Michael J. Frisch
Author(s):  
D. Yamaki ◽  
Y. Kitagawa ◽  
H. Nagao ◽  
M. Nakano ◽  
Y. Yoshioka ◽  
...  

1986 ◽  
Vol 34 (2) ◽  
pp. 853-859 ◽  
Author(s):  
Annik Vivier Bunge ◽  
Rodolfo O. Esquivel

Solar Physics ◽  
1972 ◽  
Vol 27 (2) ◽  
pp. 420-425
Author(s):  
Casimir J. Psujek ◽  
Richard G. Teske

1993 ◽  
Vol 48 (1-2) ◽  
pp. 12-20 ◽  
Author(s):  
Renzo Restori ◽  
Dieter Schwarzenbach

Abstract X-ray diffraction data in heavy-atom compounds may be sensitive to anharmonic atomic displacements, since the large core electron densities result in appreciable scattering amplitudes at large reciprocal distances. Since bonding electron densities may also exhibit sharp features affecting high-order reflections, they may be difficult to distinguish from anharmonic effects. We have analyzed an accurate room-temperature single-crystal X-ray data set of K2 PtCl6 using least-squares anharmonic displacement and charge density formalisms. The Hirshfeld charge density formalism, which has successfully been applied to many light-atom structures, fails to parametrize satisfactorily the data, whereas the electron densities at K and CI are easily accounted for by an anharmonic Gram-Charlier expansion to 4th order. Densities around Pt are parametrized only by a combination of anharmonicity and charge density formalisms. If economical parametrizations of the experimental data are preferred to more complicated ones, anharmonicity may be conjectured to play an important rôle while the main bonding feature consists of a preferential occupation of the 5d-orbitals of Pt with t2g symmetry.


1959 ◽  
Vol 14 (12) ◽  
pp. 1014-1020 ◽  
Author(s):  
Levente Szász

To take into account the correlation between the valence electrons of an atom with N core electrons and two valence electrons we make use of the trial function suggested by FOCKWESSELOW and PETRASHEN(Here Ãis the antisymmetrisation operator, φ1, φ2,...,φN are the atomic core one-electron wave functions and Φ is the two-electron wave function of the valence electrons.)We study the question: which system of equations will provide us with the best determination of the functions φ1, φ2,...,Φ? With the aid of the energy minimum principle it is shown that if one neglects the effect of the valence electrons on the atomic core the core electron functions can be determined from the HARTREE-FOCK equations HF φi=Eiφi, (HF= HARTREE-FOCK HAMILTONian operator. i =1,2..... N) while the valence electron function satisfies the equation:{The operator [1— Ω(1,2)] is a projection operator with the following property: if one expands the function Φ(1,2) in terms of the functions of the operator HF (1) +HF (2) then the operator [1— Ω(1,2)] removes the core functions φ1,φ2,...,φN from the expansion.}


Author(s):  
Søren Fournais ◽  
Thomas Østergaard Sørensen

Abstract We prove a priori bounds for all derivatives of non-relativistic Coulombic eigenfunctions ψ, involving negative powers of the distance to the singularities of the many-body potential. We use these to derive bounds for all derivatives of the corresponding one-electron densities ρ, involving negative powers of the distance from the nuclei. The results are both natural and optimal, as seen from the ground state of Hydrogen.


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