The visible absorption spectra of Mn2, Fe2, and Ni2 in argon matrices

Vore, T. C. De; Ewing, Andrew G.; Franzen, Hugo F.; Calder, V.

doi:10.1016/0009-2614(75)85592-8

Cited by 83 publications

(31 citation statements)

References 13 publications

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“…With regard to Ni2, the molecule is known to exist at low as well as high temperatures [5,101 and both the dissociation energy [lo] and the ultraviolet spectrum [5] have been reported in the literature.…”

Section: Introductionmentioning

confidence: 99%

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Ab initio Hartree–Fock and configuration‐interaction treatment of the interaction between two nickel atoms

Shim

Dahl

Johansen

1979

Int J of Quantum Chemistry

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AbstractsThe interaction between two nickel atoms in the configurations (3d)'(4s)* and (3d)9(4s)' has been calculated using ab initio methods (Hartree-Fock and configuration interaction). The results of the calculations compare favorably with the optical spectrum. The discrepancy between the calculated and the experimental dissociation energy is discussed, and a new estimate of the dissociation energy is given. The configuration-interaction calculations show that the interaction between the two nickel atoms is of a very complex nature. In spite of this the binding can be interpreted in a simple way. The bond is mainly due to the 4sug molecular orbital while the 3d orbitals of the two nuclei are exchange coupled. ' a Cte calculee par des methodes de type ab initio (Hartree-Fock et interaction de configurations). Les resultats sont en bon accord avec le spectre optique. La difference entre les energies de dissociation calculee et mesuree est discutke et on donne une nouvelle estimation de l'energie de dissociation. Les calculs CI montrent que I'interaction entre deux atomes de nickel est de nature tres complexe. Malgr6 cela la liaison peut &tre interpretee d'une faGon simple; elle est due principalement a I'orbitale molkculaire 4sug, tandis que les orbitales 3d des deux noyaux sont couplees par I'effet d'tchange. L'interaction entre deux atomes de nickel dans les configurations (3d)'(4s)* et (3d)'(4s) Die Wechselwirkung zwischen zwei Nickelatomen in den Konfigurationenist mittels ab-initio-Methoden (Hartree-Fock und Konfigurationswechselwirkung) berechnet worden. Die Ergebnisse der Berechnungstimmen mit dem optischen Spektrum gut iiberein. Der Unterschied zwischen der berechneten und der experimentellen Dissoziationsenergie wird diskutiert, und eine neue Abschatzung dieser Grosse wird gegeben. Die Konfigurationswechselwirkungsberechnungen zeigen, dass die Wechselwirkung zwischen zwei Nickelatomen sehr komplexer Natur ist. Trotzdem kann die Bindung in einer einfachen Weise interpretiert werden. Sie riihrt hauptsachlich von dem Molekiilorbital 4sug her, wahrend die 3d-Orbitale der zwei Kerne durch Austausch gekoppelt sind.

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Section: Introductionmentioning

confidence: 99%

“…Small molecules composed of metal atoms have been isolated in rare-gas matrices, and in this way a number of spectra of these species have been investigated [5]. The matrix isolation method has furthermore been utilized when studying the processes of catalysis and chemisorption [6].…”

Section: Introductionmentioning

confidence: 99%

Ab initio Hartree–Fock and configuration‐interaction treatment of the interaction between two nickel atoms

Shim

Dahl

Johansen

1979

Int J of Quantum Chemistry

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“…Our Group at Maynooth has reported on the luminescence spectroscopy of Mg, 1 Zn, 2 Cd, 3 and Hg 4 atoms isolated in solid rare gases and presented a localized M•RG 18 ͑RG ϭAr, Kr, and Xe͒ cluster model 5 to probe ground and excited state interactions of the guest metal atom within the solid. This analysis allowed identification of site occupancy and simulation of the M-RG interactions leading to the observed solid-state luminescence.…”

Section: Introductionmentioning

confidence: 99%

The absorption and excitation spectroscopy of matrix-isolated atomic manganese: Sites of isolation in the solid rare gases

Collier

McCaffrey

2005

The Journal of Chemical Physics

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This study collects information from absorption and luminescence excitation spectra recorded for Mn atoms isolated in the solid rare gases Ar, Kr, and Xe and presents an analysis of the site occupancy, based on the polarizabilities of the rare gases and the observed spectral shifts. Two thermally stable sites of isolation exist for atomic Mn in solid Ar and Kr, while a single thermally stable site is present in Mn/Xe. Site occupancy assignments are based on the application of a polarizability model to the z 6 P 5/2 ←a 6 S 5/2 ; z 8 P 5/2 ←a 6 S 5/2 , and y 6 P 5/2 ←a 6 S 5/2 electronic transitions of atomic Mn. From an analysis of the observed RG matrix-to-gas phase energy shifts for P←S type transitions, this model allows the association of certain site types occupied by metal atoms in the rare gas solids. The required condition being a linear dependence of the matrix shifts with rare gas polarizability for those metal atoms ''trapped'' in a particular site type. Application of the polarizability model in conjunction with trends observed in site dominance, established a connection between the blue sites in Ar and Kr and the single site in Xe. Use of the known Mg•RG ground state bond lengths facilitated an identification of the sites of Mn atom isolation assuming the transference of the known Mg•RG bond lengths to the Mn•RG systems. Substitutional site occupancy of atomic Mn is assigned to the blue sites in Ar and Kr and the single site in Xe, while tetra-vacancy site occupancy is assigned to the red sites in Ar and Kr. Consistent with these assignments, Mn atoms in solid Ar show a preference for trapping in tetra-vacancy sites whereas in solid Kr, single substitutional sites are preferred and in Xe, this is the only site observed.

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“…An argon matrix was used since in this matrix the dimers appear with a high enough probability. In argon one observes three times more dimers than expected from simple random occupation of the lattice [4,5]. This can be explained by surface iron and nickel migration of iron atoms which takes place during the deposition of the matrix.…”

Section: Expemlental Proceduresmentioning

confidence: 98%

Erratum: Matrix isolation studies of bimetallic molecules of transition metals (Fe-Co, Fe-Ni, Fe-Cu)

Montano

1978

Journal of Applied Physics

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PACS numbers: 99. 1O.+g, 76.80.+y, 35.20.Gs This article was printed incorrectly due to an error in page make-up. The entire article is reprinted below. r-1ATRIX ISOLATION STUDIES OF BIMETALLIC MOLECULES OF TRANSITION METALS(Fe-Co, Fe-Ni, Fe-Cu)* P. A. Montano West Virginia University, Morgantown, West Virginia 26506 ABSTRACTThe matrix isolation technique has been used in conjunction with Mossbauer spectroscopy to study simple molecules of Fe-X (X = Cu, Ni, Co). The metal atoms were isolated in a solid rare gas matrix at 4.2 K and the molecules were formed in the matrix. It was observed that there is an increase in the electron density at the ~Fe nucleus in going from Cu to Ni. The Fe-Ni molecule is the weakest bond of all the studied cases. It has an isomer shift very close to that of the iron monomer in rare gas solids. In Fe-Ni the quadrupole splitting of the MOssbauer spectrum is half the value of the fe-Fe molecule (4.05 mm/sec), indicating a different orbital ground state for the fe-Ni molecule. By constrast Fe-Co is stronger bound than Fe-Ni, this being reflected in a more positive isomer shift. Iron-cobalt multimers were also studied and their magnetic hyperfine splitting determined. Samples of iron-cobalt isolated in solid argon with a 25 at. % metallic concentrations showed a very similar behavior to that of disordered Fe-Co alloys. The Fe-Cu molecule shows a large isomer shift and a small magnetic moment at the iron site.

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The visible absorption spectra of Mn2, Fe2, and Ni2 in argon matrices

Cited by 83 publications

References 13 publications

Ab initio Hartree–Fock and configuration‐interaction treatment of the interaction between two nickel atoms

Ab initio Hartree–Fock and configuration‐interaction treatment of the interaction between two nickel atoms

The absorption and excitation spectroscopy of matrix-isolated atomic manganese: Sites of isolation in the solid rare gases

Erratum: Matrix isolation studies of bimetallic molecules of transition metals (Fe-Co, Fe-Ni, Fe-Cu)

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