Atomic Screening Constants from SCF Functions. II. Atoms with 37 to 86 Electrons

Clementi, E.; Raimondi, D. L.; Reinhardt, William P.

doi:10.1063/1.1712084

Cited by 1,448 publications

(555 citation statements)

References 7 publications

Supporting

Mentioning

517

Contrasting

Unclassified

Order By: Relevance

“…(ii) The London dispersion interaction is inversely proportional to R 6 , with R the bond distance between Cu or Au and Ar. The atomic radius of Cu (1.45 Å) is considerably smaller than that of Au (1.74 Å), 49 leading to a much smaller bond distance of 2.46 Å compared to 2.79 Å for Au 4 + · Ar [Table II] and, thus, an enlarged binding energy.…”

Section: Experimental Argon Binding Energiesmentioning

confidence: 99%

Copper doping of small gold cluster cations: Influence on geometric and electronic structure

Lang

Claes

Cuong

et al. 2011

The Journal of Chemical Physics

View full text Add to dashboard Cite

Analytical approach for the excited-state Hessian in time-dependent density functional theory: Formalism, implementation, and performance J. Chem. Phys. 135, 184111 (2011) Stability analysis of multiple nonequilibrium fixed points in self-consistent electron transport calculations J. Chem. Phys. 135, 174111 (2011) Communication: Orbital instabilities and triplet states from time-dependent density functional theory and longrange corrected functionals J. Chem. Phys. 135, 151103 (2011) All-electron time-dependent density functional theory with finite elements: Time-propagation approach J. Chem. Phys. 135, 154104 (2011) Additional information on J. Chem. Phys. The effect of Cu doping on the properties of small gold cluster cations is investigated in a joint experimental and theoretical study. Temperature-dependent Ar tagging of the clusters serves as a structural probe and indicates no significant alteration of the geometry of Au n + (n = 1-16) upon Cu doping. Experimental cluster-argon bond dissociation energies are derived as a function of cluster size from equilibrium mass spectra and are in the 0.10-0.25 eV range. Near-UV and visible light photodissociation spectroscopy is employed in conjunction with time-dependent density functional theory calculations to study the electronic absorption spectra of Au 4-m Cu m + (m = 0, 1, 2) and their Ar complexes in the 2.00−3.30 eV range and to assign their fragmentation pathways. The tetramers Au 4 + , Au 4 + · Ar, Au 3 Cu + , and Au 3 Cu + · Ar exhibit distinct optical absorption features revealing a pronounced shift of electronic excitations to larger photon energies upon substitution of Au by Cu atoms. The calculated electronic excitation spectra and an analysis of the character of the optical transitions provide detailed insight into the composition-dependent evolution of the electronic structure of the clusters.

show abstract

Section: Experimental Argon Binding Energiesmentioning

confidence: 99%

Copper doping of small gold cluster cations: Influence on geometric and electronic structure

Lang

Claes

Cuong

et al. 2011

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…The atomic orbital can be described by a hydrogen-like atomic orbital with an effective nuclear charge. 81,82 The ratios s *͑0͒ / s ͑0͒ for In, Ga, and As atoms are 0.53, 0.44, and 0.30, respectively. Finally, by inserting the deduced density ͉ ͑0͉͒ 2 , the conduction-band edge coefficients ␣ , ␤, and the orbital ratio s *͑0͒ / s ͑0͒ into Eq.…”

Section: ͉ ͑0͉͒ ͑Inmentioning

confidence: 99%

Effect of electron-nuclear spin interactions for electron-spin qubits localized in InGaAs self-assembled quantum dots

Lee

Allmen

Oyafuso

et al. 2005

Journal of Applied Physics

View full text Add to dashboard Cite

Lee, Seungwon; von Allmen, Paul; Oyafuso, Fabiano; and Klimeck, Gerhard, "Effect of electron-nuclear spin interactions for electronspin qubits localized in InGaAs self-assembled quantum dots" (2005 The effect of electron-nuclear spin interactions on qubit operations is investigated for a qubit represented by the spin of an electron localized in an InGaAs self-assembled quantum dot. The localized electron wave function is evaluated within the atomistic tight-binding model. The electron Zeeman splitting induced by the electron-nuclear spin interaction is estimated in the presence of an inhomogeneous environment characterized by a random nuclear spin configuration, by the dot-size distribution, alloy disorder, and interface disorder. Due to these inhomogeneities, the electron Zeeman splitting varies from one qubit to another by the order of 10 −6 , 10 −6 , 10 −7 , and 10 −9 eV, respectively. Such fluctuations cause errors in exchange operations due to the inequality of the Zeeman splitting between two qubits. However, the error can be made lower than the quantum error threshold if an exchange energy larger than 10 −4 eV is used for the operation. This result shows that the electron-nuclear spin interaction does not hinder quantum-dot based quantum computer architectures from being scalable even in the presence of inhomogeneous environments.

show abstract

“…89), on the atomic sizes r a (the atomic radii are taken from Ref. 90). In these cases, one would expect to observe a quadratic dependence on r a , and, indeed, an analysis of the data yields exponent of 2.3 and 2.1, for α and χ m , respectively, close to what is expected.…”

Section: A Noble Gasesmentioning

confidence: 99%

A density functional theory study of magneto-electric Jones birefringence of noble gases, furan homologues, and mono-substituted benzenes

Fahleson

Norman

Coriani

et al. 2013

The Journal of Chemical Physics

View full text Add to dashboard Cite

We report on the results of a systematic ab initio study of the Jones birefringence of noble gases, of furan homologues, and of monosubstituted benzenes, in the gas phase, with the aim of analyzing the behavior and the trends within a list of systems of varying size and complexity, and of identifying candidates for a combined experimental/theoretical study of the effect. We resort here to analytic linear and nonlinear response functions in the framework of time-dependent density functional theory. A correlation is made between the observable (the Jones constant) and the atomic radius for noble gases, or the permanent electric dipole and a structure/chemical reactivity descriptor as the para Hammett constant for substituted benzenes.

show abstract

Atomic Screening Constants from SCF Functions. II. Atoms with 37 to 86 Electrons

Abstract: Minimal basis-set atomic functions for the ground-state atoms from Rb(Z=37) to Rn(Z=86) are presented. These functions are analyzed in order to obtain systematic data for the screening constants and atomic radii following the work initiated by Slater.

Cited by 1,448 publications

References 7 publications

Copper doping of small gold cluster cations: Influence on geometric and electronic structure

Copper doping of small gold cluster cations: Influence on geometric and electronic structure

Effect of electron-nuclear spin interactions for electron-spin qubits localized in InGaAs self-assembled quantum dots

A density functional theory study of magneto-electric Jones birefringence of noble gases, furan homologues, and mono-substituted benzenes

Contact Info

Product

Resources

About