Relativistic scattered-wave theory by means of the elimination method

Rosicky, Franz; Weinberger, P.; Mark, F.

doi:10.1088/0022-3700/9/17/013

Cited by 26 publications

(9 citation statements)

References 13 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Furthermore, the eigenfunctions corresponding to different eigenvalues e are guaranteed to be automatically orthogonal in the sense of (11) [16]. For this choice of parameters the quasi-relativistic equations for the spinor ~o, which have been derived by Bersuker et al [15] may be obtained from (15) This point has been noted by the referee.…”

Section: Choice Of Parametersmentioning

confidence: 93%

“…Actually, because of relation (31) the radial part Q of the small component is expanded into a definite infinite set of STFs; this becomes evident if the function B-1 is expanded as a power-series of r.The orbital exponents ~ which yield a stationary value for the total energy(16) have been determined for the atoms He, Be, Ne, Mg, Ar, Kr, Xe and for the ion Cu +. Optimal values ~ were calculated iteratively: in the kth cycle each exponent ~ was varied by small amounts T-8~ and corrected afterwards according to…”

mentioning

confidence: 99%

See 1 more Smart Citation

Approximate relativistic Hartree-Fock equations and their solution within a minimum basis set of slater-type functions

Rosicky

Mark

1979

Theoret. Chim. Acta

View full text Add to dashboard Cite

Relativistic closed-shell atoms are treated by the use of a specific approximation for the small component of the one-electron Dirac spinors. It is assumed that the large and the small component are interconnected by a parameter-dependent relation which is formally analogous to that of the one-electron system. Subject to this constraint, the total energy is varied with respect to the large components. The resulting eigenvalue equations for the large components contain only regular potential terms and reduce to the familiar Hartree-Fock equations in the limit of infinite velocity of light. Analytical solution of these approximate relativistic Hartree-Fock equations is achieved using a minimum basis set of Slater-type functions for the expansion of the radial part of the large components. Total relativistic energies, orbital energies, orbital exponents and mean radii are calculated for the ground states of He, Be, Ne, Mg, Ar, Kr, Xe and Cu + .

show abstract

Section: Choice Of Parametersmentioning

confidence: 93%

mentioning

confidence: 99%

Approximate relativistic Hartree-Fock equations and their solution within a minimum basis set of slater-type functions

Rosicky

Mark

1979

Theoret. Chim. Acta

View full text Add to dashboard Cite

show abstract

“…The relativistically generalized version of the SW-Xa method has been developed by Yang and Rabii [21], Cartling and Whitmore [22], and Rosicky et al [23]. But only few cases of calculations have been published [7, 24, 251.…”

Section: Electronic Structure Of Pure Ni Pd and Pt Clustersmentioning

confidence: 99%

On the Electronic Structure of Palladium—Hydrogen and Platinum—Hydrogen Systems

Seifert

Fritsche

Ziesche

et al. 1984

Physica Status Solidi (b)

View full text Add to dashboard Cite

a), and V. HEERA (c)The interaction of hydrogen with palladium and platinum is studied on the basis of cluster calculations using the SW-Xa method in a semirelativistic variant. Energy level spectra, density-ofstates curves, and charge distributions arc represented and discussed w t h respect to other theoretical and experimental investigations. The dominant role of covalent bond between hydrogon and palladium/platinum is illustrated. The results of the calculations show that for a heavy element as platinum relativistic effects can influence the bonding between atoms in a qualitative way. The less stability of the hydrogen-platinum Bystemcompared with the Pd-H systemis explained as a relativistic effect. Die Wechselwjrkung von Wasserstoff mit Pallndium und Platin wird auf der Grundlage v mCluster-Rechnungen mit der SW-Xa-Methode in einer scmirelativistischen Variante untersucht. Die Energicniveauschemata, Zustandedichtekurven und Ladungsdichteverteilungen werden dargestellt und hinsichtlich anderer theoretischcr und cxperimenteller Untersuehungen diskutiert. Die dominicrcnde Rolle der kovalentcn Bindung zwischen Wasserstoff und Palladium/Platin wird illustriert. Die Ergebnisse der Berechnungen zcigen, da13 fiir ein schweres Element wie Platin die relativistischen Effekte die Bindung zwischen Atomen in qualitativer Weise beeinflussen konncn. Die geringero Stabilitat des Platin-Wasscrstoff-Systemsverglichen mit dem Pd-H-Systemwird als ein relativistischer Effckt erkliirt. ~-I) Mommsenstr. 13, DDR-8027 Dresden, GDR. 2, Am Steiger 3, DDR-6900 Jenct, GDR.

show abstract

“…For brevity we consider here only our own scheme [21]. It is designed to retain a definite spin for inclusion of magnetic interactions (which is not true of all schemes) and is a specific form of the elimination method [22].…”

Section: C4-119mentioning

confidence: 99%