A combination of pseudopotentials and density functionals: Results for Linum+ and Knm+ clusters (n ≤ 4; m = 0, 1)

Flad, J.; Igel, G.; Dolg, Michael; Stoll, Hermann; Preuß, H.

doi:10.1016/0301-0104(83)85201-x

Cited by 69 publications

(14 citation statements)

References 47 publications

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“…Apart from these experimental results some papers also reported theoretical results for IP of small potassium clusters at the ab initio level [28,30] and also within SBJM [21]. We compare these results with the ones obtained in this paper by DFT based calculations with TZ2P basis set and BP86 XC potential.…”

Section: Resultsmentioning

confidence: 60%

“…In Refs. [27,28,30,31] the calculations on above mentioned clusters were carried out by employing pseudopotential method in conjunction with configuration interaction (CI) approach [27,28], self interaction corrected DFT [30] method, and CCSD(T) for the valence electrons [31]. On the other hand, an all-electron calculation using the techniques of Hartree-Fock theory followed by manybody perturbation theory (MBPT) was carried out to determine the equilibrium geometries of potassium clusters up to K 7 [29].…”

Section: Resultsmentioning

confidence: 99%

“…Along with the calculations of sodium clusters few SJBM based studies within the realm of DFT and TDDFT pertaining to the evolution of binding energies, ionization potentials, static polarizabilities of potassium clusters exist in the literature [19,20,21,22,23,24,25,26]. Likewise, few studies of the potassium clusters at the ab initio level taking into account the detailed ionic structure employing various approaches like configuration interaction (CI) [27,28], many-body perturbation theory [29], DFT coupled with pseudopotential [30], and coupled cluster theory [31] have also been reported in the literature . However, these studies were restricted to very small sized clusters containing maximum up to seven potassium atoms [29] and investigated ground state properties like bond lengths, binding energies, and ionization potentials.…”

Section: Introductionmentioning

confidence: 99%

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Ab Initio Studies of Properties of Small Potassium Clusters

2008

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We have studied the structure and properties of potassium clusters containing even number of atoms ranging from 2 to 20 at the ab initio level. The geometry optimization calculations are performed using all-electron density functional theory with gradient corrected exchange-correlation functional. Using these optimized geometries we investigate the evolution of binding energy, ionization potential, and static polarizability with the increasing size of the clusters.

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Section: Resultsmentioning

confidence: 60%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Ab Initio Studies of Properties of Small Potassium Clusters

2008

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“…(Results for alkali clusters M n (M = Li, Na, K; n ~< 4) where M is treated as a one-electron atom were published several years ago [68]. Increasing computer efficiency has now enabled the treatment of the electron-rich clusters of group V and group VI [30] elements.)…”

Section: Introductionmentioning

confidence: 99%

Structure and ionization potentials of clusters containing heavy elements

1993

Self Cite

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Homonuclear clusters X m of heavy group V atoms (X = As, Sb) up to m = 6 have been studied with valence ab initio self consistent field/configuration integration calculations using energy-adjusted pseudopotentials. Several structures have been investigated and results are given for bond lengths (Re) , atomization energies (De) and vertical ionization potentials of the ground states. Comparison with experimental and other theoretical values is made where possible.

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“…In 1967, Bader et al [14] stated that the small increase of electron density away from the bonding region, in the vicinity of the Li nucleus in LiH, was primarily the result of polarization of the Li core. More recently, Flad et al [15] have also discussed the importance of core-polarization effects in alkali clusters. Their study on neutral and positively charged alkali clusters introduced explicit core-polarization potentials in a valence-only SCF calculation.…”

Section: Discussionmentioning

confidence: 99%

Electronic charge density and mean kinetic energy of lithium orbitals in LiH, LiH⁺, Li₂, Li₂⁺, LiH₂⁺, and Li₂H⁺

Cardelino

Eberhardt

Borkman

1986

Int J of Quantum Chemistry

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The electron density near the lithium nucleus in the species La, La', Liz, Liz+, L a 2 + , and LizH+ was analyzed by transforming the SCF molecular orbitals into a sum of atomic contributions, for both core and valence orbitals. These "hybrid-atomic" orbitals were used to compare: electron densities, orbital polarizations, and orbital mean kinetic energies with the corresponding lithium atom quantities. Core-orbital electron densities at the lithium nucleus were observed to increase by up to 0.5% relative to the lithium atom 1s orbital. Lithium cores also exhibited polarization but, surprisingly, in the direction away from the internuclear region. Similar dramatic changes were seen in the electron densities of the valence orbitals of lithium: The electron density at the nucleus for these orbitals increased two-fold for homonuclear species and twenty-fold for heteronuclear triatomic species relative to the electron density at the nucleus in lithium atom. The polarization of the valence orbital electronic charge, in the vicinity of the lithium nucleus, was also away from the intemuclear region. The mean "hybrid-atomic" orbital kinetic energies associated with the lithium atom in the molecules also showed changes relative to the free lithium atom. Such changes, accompanying bond formation, were relatively small for the lithium core orbitals (within 0.2% of the value for lithium atom). The orbital kinetic energies for the lithium valence electrons, however, increased considerably relative to the lithium atom: By a factor of about 2 in homonuclear diatomics, by a factor of 7 in heteronuclear diatomics, and by a factor of 11 in the triatomic species. In summary, the total electronic density (core plus valence) at the lithium nucleus remained remarkably constant for all of the species studied, regardless of the effective charge on lithium. Thus, the drastic changes noted in the individual lithium orbitals occurred in a cooperative fashion so as to preserve a constant total electron density in the vicinity of the lithium nucleus. In all cases, bond formation was accompanied by an increase in the orbital kinetic energy of the lithium valence orbital. We suggest that these two observations represent important and significant features of chemical bonding which have not previously been emphasized.

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A combination of pseudopotentials and density functionals: Results for Linum+ and Knm+ clusters (n ≤ 4; m = 0, 1)

Cited by 69 publications

References 47 publications

Ab Initio Studies of Properties of Small Potassium Clusters

Ab Initio Studies of Properties of Small Potassium Clusters

Structure and ionization potentials of clusters containing heavy elements

Electronic charge density and mean kinetic energy of lithium orbitals in LiH, LiH⁺, Li₂, Li₂⁺, LiH₂⁺, and Li₂H⁺

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A combination of pseudopotentials and density functionals: Results for Linum+ and Knm+ clusters (n ≤ 4; m = 0, 1)

Cited by 69 publications

References 47 publications

Ab Initio Studies of Properties of Small Potassium Clusters

Ab Initio Studies of Properties of Small Potassium Clusters

Structure and ionization potentials of clusters containing heavy elements

Electronic charge density and mean kinetic energy of lithium orbitals in LiH, LiH+, Li2, Li2+, LiH2+, and Li2H+

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Electronic charge density and mean kinetic energy of lithium orbitals in LiH, LiH⁺, Li₂, Li₂⁺, LiH₂⁺, and Li₂H⁺