An ab initio study of the electronic spectrum of Zn2 including spin–orbit coupling

Ellingsen, K.; Saue, Trond; Pouchan, Claude; Gropen, Odd

doi:10.1016/j.chemphys.2004.09.038

Cited by 25 publications

(29 citation statements)

References 25 publications

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“…For the lowest two state 3 Π g , 3 Σ + u , all functionals give excellent agreement with wave function results giving in the literature, for example, [17] or the experimental value of ω e , although the agreement for the first excited state, 3 Π g , is more pronounced. Recently, Determan et al [90] have published accurate result for these two states using CCSD(T) and some density functional approximations, the excellent agreement with our values confirms our result.…”

Section: (A) the Lowest Statessupporting

confidence: 72%

“…We note that all values marked with an " * " in Tables 7-8 are obtained this way. For the 1 Σ + g state, we see from Table 7 that CAMB3LYP has a good agreement with [19], likewise B3LYP with [17], whereas BLYP shows an agreement with DK-CASPT2 value of [17], but to conclude we see that the result(s) of 1 Σ + g are widely distributed; furthermore, the lack of any experimental value makes the situation more difficult.…”

Section: (A) the Lowest Statesmentioning

confidence: 84%

“…From the tables, we now see a less agreement with the wave function method, and the lack of experimental values makes it more difficult to judge the result. If we take the values of [17], as a reference we see that reasonable DFTs values show larger bond lengths, smaller vibrational frequencies for 1 Π u and for 1 Σ + g vice versa for the most of the functionals. For 1 Π u , the dissociation energies are smaller than the reference value.…”

Section: (A) the Lowest Statesmentioning

confidence: 99%

“…The state 3 Σ + g (Atom(4s + 4s) 1 S + Atom(4s + 4p 1 ) 3 P) shows a hump around 2.5Å clearly seen in Figure 4 due to an avoiding crossing with the higher state 3 Σ + g (Atom(4s+4s) 1 S + Atom(4s + 5p 1 ) 3 P), the later is well bound (see Table 8) and shows a small hump around 2.2Å (hardly seen in Figure 4) presumably due to an avoiding crossing with a more higher state of the same symmetry. [94] or the value of [17]. CAMB3LYP gives the largest value of ω e .…”

Section: (A) the Lowest Statesmentioning

confidence: 99%

“…Earlier works investigated the lowest 8 excited states using different wave function methods. Ellingsen et al [17] showed ab initio results for the ground and lowest 8 excited states of Zn 2 , they performed all electron calculations and present NR as well as relativistic spin-free Douglas-Kroll result, the spin-orbit coupling was accounted perturbatively. The ground state is studied at ACPTF (averaged coupled pair functional, CCSD(T) and CASPT2 (complete active space second-order perturbation theory) level, and the excited states are studied at MR-ACPF (multireference ACPF) and CASPT2 level.…”

Section: Introductionmentioning

confidence: 99%

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Relativistic Time-Dependent Density Functional Theory and Excited States Calculations for the Zinc Dimer

Kullie

2012

Journal of Atomic, Molecular, and Optical Physics

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I present a time-dependent density functional study of the 20 low-lying excited states as well the ground states of the zinc dimer Zn 2 , analyze its spectrum obtained from all electrons calculations performed using time-depended density functional with a relativistic 4-component and relativistic spin-free Hamiltonian as implemented in Dirac-Package, and show a comparison of the results obtained from different well-known and newly developed density functional approximations, a comparison with the literature and experimental values as far as available. The results are very encouraging, especially for the lowest excited states of this dimer. However, the results show that long-range corrected functionals such as CAMB3LYP gives the correct asymptotic behavior for the higher states, and for which the best result is obtained. A comparable result is obtained from PBE0 functional. Spin-free Hamiltonian is shown to be very efficient for relativistic systems such as Zn 2 .

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Section: (A) the Lowest Statessupporting

confidence: 72%

Section: (A) the Lowest Statesmentioning

confidence: 84%

Section: (A) the Lowest Statesmentioning

confidence: 99%

Section: (A) the Lowest Statesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Relativistic Time-Dependent Density Functional Theory and Excited States Calculations for the Zinc Dimer

Kullie

2012

Journal of Atomic, Molecular, and Optical Physics

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Direkte Bindungen zwischen Metallatomen: Dimetallkomplexe von Zink, Cadmium und Quecksilber

Carmona

Galindo

2008

Angewandte Chemie

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Die Synthese und Charakterisierung von [Zn2(η5‐C5Me5)2], einer stabilen Molekülverbindung mit einer Zn‐Zn‐Bindung und das erste Beispiel einer Dimetallocen‐Struktur, öffnete ein neues Kapitel sowohl in der Organometallchemie des Zinks als auch in der Metallocenchemie. Die Existenz dieses Komplexes belegt, dass die [Zn‐Zn]2+‐Einheit – das leichteste Homologe des wohlbekannten [Hg‐Hg]2+‐Dikations innerhalb der Gruppe 12 – durch Liganden stabilisiert werden kann. Seit der Bestätigung dieser Struktur hat die Aktivität auf dem Gebiet in den vergangenen drei bis vier Jahren enorm zugenommen. So haben sich zahlreiche theoretische Studien mit den elektronischen, strukturellen und spektroskopischen Eigenschaften dieser und ähnlicher Verbindungen beschäftigt, große Anstrengungen galten auch der Synthese und röntgenkristallographischen Charakterisierung neuer Koordinations‐ und Organometallverbindungen des Zinks, Cadmiums und Quecksilbers mit direkten Metall‐Metall‐Bindungen. Dieser Kurzaufsatz gibt einen Überblick über die Aktivitäten auf diesem Gebiet während der vergangenen drei bis vier Jahre.

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Direct Bonds Between Metal Atoms: Zn, Cd, and Hg Compounds with Metal–Metal Bonds

2008

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The synthesis and characterization of [Zn(2)(eta(5)-C(5)Me(5))(2)], a stable molecular compound with a Zn-Zn bond and the first example of a dimetallocene structure, has opened a new chapter in the organometallic chemistry of zinc and in metallocene chemistry. The existence of two directly bonded zinc atoms demonstrates that the [Zn-Zn](2+) unit, the lightest Group 12 homologue of the well-known [Hg-Hg](2+) ion, can be stabilized by appropriate ligands. Activity in this area has increased enormously in the few years since the determination of the structure of this molecule. Numerous theoretical studies have been devoted to the investigation of the electronic, structural, and spectroscopic properties of this and related compounds, and new metal-metal coordination and organometallic compounds of zinc, cadmium, and mercury have been synthesized and structurally characterized. This Minireview gives an overview of activity in this field during the past three to four years.

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An ab initio study of the electronic spectrum of Zn2 including spin–orbit coupling

Cited by 25 publications

References 25 publications

Relativistic Time-Dependent Density Functional Theory and Excited States Calculations for the Zinc Dimer

Relativistic Time-Dependent Density Functional Theory and Excited States Calculations for the Zinc Dimer

Direkte Bindungen zwischen Metallatomen: Dimetallkomplexe von Zink, Cadmium und Quecksilber

Direct Bonds Between Metal Atoms: Zn, Cd, and Hg Compounds with Metal–Metal Bonds

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