Ab initio study of Cu2and Cu2+

Joyes, P.; Leleyter, M.

doi:10.1088/0022-3700/6/1/017

Cited by 42 publications

(16 citation statements)

References 3 publications

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“…This data suggests that there is an even-odd IP alternation in the small cluster size region with odd numbered species (3,5,7,9 ...) having lower IP values than adjacent even-numbered species. An even-odd IP alternation has also been observed for alkali metal clusters [8, 9,47] and for copper clusters [24,25]. The mass spectrum in Fig.…”

Section: Methodsmentioning

confidence: 53%

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Laser photoionization and spectroscopy of gas phase silver clusters

LaiHing

Cheng

Duncan

1989

Z Phys D - Atoms, Molecules and Clusters

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Silver clusters containing up to 40-50 atoms are produced by laser vaporization in a pulsed-nozzle molecular beam source and studied with laser photoionization mass spectroscopy. A variety of Nd: YAG pumped dye laser and UV excimer laser wavelengths are used to achieve ionization. Ionization dynamics are studied by varying the laser wavelength and fluence. Bracketing experiments under single-photon ionization conditions are used to estimate ionization potentials as a function of cluster size. An even-odd ionization potential alternation is observed with odd-numbered clusters (N= 3, 5, 7 ...) having lower ionization potentials than adjacent even-numbered species. Shell closings at clusters containing 2, 8 20 and 40 electrons are observed consistent with a one-electron shell model picture of cluster electronic structure. Resonance-enhanced ionization produces a vibrationally resolved spectrum for the trimer, Ag 3, yielding an electronic state assignment and excited state vibrational frequencies. Fragmentation in dimer ionization via the E state at 249 nm establishes the dissociation energy of Ag] to be < 2.1 eV.

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Section: Methodsmentioning

confidence: 53%

“…An evenodd alternation in ionization potentials has been described for alkali metal clusters [8,9] and for copper [24,25]. Electron affinities for both copper and silver exhibit a similar even-odd alternation [10,24,26].…”

Section: Introductionmentioning

confidence: 99%

Laser photoionization and spectroscopy of gas phase silver clusters

LaiHing

Cheng

Duncan

1989

Z Phys D - Atoms, Molecules and Clusters

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“…With the minimum number of configurations which is required to guarantee correct dissociation behavior, Joyes and Leleyter [22] computed re = 3.18 A with a minimal basis set extended by one 4pa function, and re = 2.24 A, if the basis is extended by adding 4pu, 4pr, 4du, 4 d~, and 4dS functions.…”

Section: B Low-lying Closed-shell States Of 3d Dimersmentioning

confidence: 99%

“…Because of the large number of possible configurations resulting from the degeneracy of atomic d levels, standard ab initio methods are difficult to apply. Therefore, only a very limited number of nonempirical studies is reported so far, e.g., for Mnz [19], Ni2 [21], Cu2 [22], and Zn2 [30, 311. The basic shortcoming which is common to all semiempirical studies of transition metal dimers is the strong dependence of the calculated molecular constants on the parametrization used.…”

Section: Introductionmentioning

confidence: 99%

Nonempirical calculations on diatomic transition metals. II. RHF investigation of lowest closed‐shell states of homonuclear 3d transition‐metal dimers

Wolf

Schmidtke

1980

Int J of Quantum Chemistry

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AbstractsPotential-energy curves of the 3d dimer series Sc2 through Cu2 are calculated for the lowest closed-shell states within the nonempirical RHF formalism using limited basis sets of minimal to near-double-zeta-plus-polarization size. Calculated spectroscopic constants are compared to semiempirical results as well as to experimental estimates. The possibility for closedor open-shell ground states is discussed for each dimer. For diatomic Sc and Cu a detailed study of basis set effects on calculated molecular constants is carried out.Des courbes de potentiel pour la serie des dimeres 3d de Sc, a Cuz ont etC calculkes pour les ttats i couches completes les plus bas par le proctdC RHF non-empirique avec des jeux de base limitts allant de bases minimales A des bases de type "presque double zCta et polarisation". Les constantes spectroscopiques calculkes sont comparees i des rtsultats semi-empiriques et a des estimations expirimentales. La nature de I'ttat fondamental-couche ouverte ou fermee-est discutee skparernent pour chaque dimere. Pour Sc et Cu diatomique une ttude detaillee des effects de la qualite de la base sur les constantes moltculaires a C t t faite.Potentialkurven der niedrigsten Zustande mit abgeschlossenen Schalen werden fur die 3d Dimerenserie von Scz bis Cuz in Rahmen des RHF-Formahnus berechnet. Die Basissatze sind von minimaler bis zur fast-Doppelzeta-plus-Polarisations-Grofle. Berechnete spektroskopische Konstanten werden mit halbempirischen und experimentellen Abschatzungen verglichen. Die Moglichkeit, ob der Grundzustand eine geschlossene oder offene Schale hat, wird einzeln fur jedes Dimer diskutiert. Fur diatomares Sc und Cu wird eine eingehende Untersuchung der Basissatzeffekte auf die berechneten niolekularen Konstanten durchgefuhrt.

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“…Recently, the binding energy and equilibrium bondlengths of these molecules have been calculated [5] by the Heitler-London VB method using nodeless s-type orbitals obtained from an atomic hard-core model. An extended Hiickel calculation on Cuz [6] and an ab initio calculation each on Cuz [7] and Au2 [8] have also been reported.The method of calculation as used in the case of alkali dimers [2], when followed in its entirety, does not give satisfactory results for the present systems. Based on empirical considerations, we have, therefore, introduced the following modifications in the method.…”

mentioning

confidence: 97%

Selected valence electron split‐shell MO calculations on Cu₂, Ag₂, and Au₂

Sannigrahi

1980

Int J of Quantum Chemistry

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The Harris-Pohl selected valence electron split-shell MO model [ 11 has proved quite successful in the calculation of ground-state properties of a number of o-bonded diatomics [2-41. The purpose of this investigation is to extend this model to the dimers of Cu, Ag, and Au by regarding them as isovalent with the alkali dimers. Since the results of split-shell MO calculations on the latter molecules were obtained in excellent agreement with experiment, it is anticipated that a similar model might prove successful for the dimers of Cu, Ag, and Au as well. Recently, the binding energy and equilibrium bondlengths of these molecules have been calculated [5] by the Heitler-London VB method using nodeless s-type orbitals obtained from an atomic hard-core model. An extended Hiickel calculation on Cuz [6] and an ab initio calculation each on Cuz [7] and Au2 [8] have also been reported.The method of calculation as used in the case of alkali dimers [2], when followed in its entirety, does not give satisfactory results for the present systems. Based on empirical considerations, we have, therefore, introduced the following modifications in the method. The valence-state electron affinity of Ag and Au being not available, the one-center electron repulsion integral could not be calculated in the usual way. We have approximated this integral as follows:

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Ab initio study of Cu₂and Cu₂⁺

Cited by 42 publications

References 3 publications

Laser photoionization and spectroscopy of gas phase silver clusters

Laser photoionization and spectroscopy of gas phase silver clusters

Nonempirical calculations on diatomic transition metals. II. RHF investigation of lowest closed‐shell states of homonuclear 3d transition‐metal dimers

Selected valence electron split‐shell MO calculations on Cu₂, Ag₂, and Au₂

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Ab initio study of Cu2and Cu2+

Cited by 42 publications

References 3 publications

Laser photoionization and spectroscopy of gas phase silver clusters

Laser photoionization and spectroscopy of gas phase silver clusters

Nonempirical calculations on diatomic transition metals. II. RHF investigation of lowest closed‐shell states of homonuclear 3d transition‐metal dimers

Selected valence electron split‐shell MO calculations on Cu2, Ag2, and Au2

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Ab initio study of Cu₂and Cu₂⁺

Selected valence electron split‐shell MO calculations on Cu₂, Ag₂, and Au₂