Electron photodetachment from a Dirac bubble potential. A model for the fullerene negative ion CC60−

Lohr, Lawrence L.; Blinder, S. M.

doi:10.1016/0009-2614(92)90055-r

Cited by 30 publications

(30 citation statements)

References 12 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…A monovalent C60-anion has been described by Lohr and Blinder [10]. They have assumed that a C60 molecule of Ih symmetry can be treated as an almost spherical formation and applied the Dirac bubble potential model for description of the bound and continuum electron states.…”

Section: Anions and Cations Of C6omentioning

confidence: 99%

Valence state of paramagnetic centers in fullerenes

et al. 1994

View full text Add to dashboard Cite

Charge distribution on individual carbon atoms of a fullerene molecule C n depends on the number of atoms it comprises, n. Only C60 has the same charge on all its carbon atoms while other molecules containing from n = 32 to n = 84 molecules are characterized by a variety of charge distributions. A neutral C60 molecule is diamagnetic and does not show EPR signal. Charged C60 v molecules, where vis the valence taking values from v = -6 to v = +1, show EPR signals for odd v and for v = 2 when a fullerene molecule is in the triple state. EPR lines of isolated fullerene ions are narrow in the whole temperature range whereas EPR lines of MexC60 v in ionic compounds MexC60 are wide and their width decreases with temperature. A model of paramagnetic centers and an empirical formula relating g-factor to valence have been given.

show abstract

Section: Anions and Cations Of C6omentioning

confidence: 99%

Valence state of paramagnetic centers in fullerenes

et al. 1994

View full text Add to dashboard Cite

show abstract

“…This "Dirac bubble potential" had previously been applied to model the Fermi contact interaction [ll] and the photodetachment of an electron from the Cbo molecule [12]. Our model for He2 requires just two parameters: the equilibrium separation ro and the effective strength of the potential, as represented by the constant a .…”

Section: Modelmentioning

confidence: 99%

Deltafunction model for the helium dimer

Lohr

Blinder

1995

Int J of Quantum Chemistry

Self Cite

View full text Add to dashboard Cite

rnThe helium dimer 'Hez has recently been detected, confirming earlier ab initio predictions of stability for a single bound state with binding energy of 1.310 mK. The predicted potential minimum is at 2.96 A, with a radial distribution function peaking at 6.96 A. We model this system using a Dirac bubble potential, which also admits just one bound J = 0 state. With the bubble located at 6.96 A, an overlap of 0.9994 with the ab initio wave function is obtained. An average internuclear distance of 52.6 A is calculated, in good agreement with the ab initio result. The root mean square deviation from the mean, 48.0 A, indicates an enormous spread of the radial wave function. Also consistent with our model is the absence of bound states for the isotopic variants 'He'He and ?Hez. Cross sections for helium-helium scattering are also computed, using both a partial-wave expansion and the Born approximation. General trends in the energy dependence of the total cross section are accounted for, in qualitative agreement with experimental results. 0 1995 John Wiley & Sons, Inc.

show abstract

“…

…”

mentioning

confidence: 99%

“…Based on analysis of the symmetry and magic numbers of the clusters, we suggested dodecahedral and icosahedral structures of the anionic clusters and , respectively. Both clusters have spherical symmetry, which makes it possible to use the Dirac bubble model potential [4] in calculations of the electron-cluster interaction.) 13 -Analysis of the spatial structures of clusters provides rich information on the interaction of their constituent atoms and molecules and allows one to select appropriate model potentials in calculations of their properties. Shkrob and Sauer [3] suggested that the nucleus of the atomic clusters with n ≤ 6 and n ≥ 14 is the dimer, whereas, in the clusters with 6 < n < 14, the nucleus is the ion, which interacts with surrounding molecules with a binding energy of 0.22 eV per molecule.…”

mentioning

confidence: 99%

See 1 more Smart Citation

On the structure of anionic clusters in liquid CO2 and photodisintegration of (CO2) n − clusters

2005

View full text Add to dashboard Cite

The physicochemical properties of ëé 2 solutions in the supercritical state (sc-ëé 2 ) have been extensively studied in the past decade [1][2][3][4]. This interest stems from the fact that sc-ëé 2 is an environmentally safe solvent that substitutes for toxic nonpolar solvents, such as acetone, methanol, and toluene, in industry. In addition, sc-ëé 2 is a candidate for a coolant for nuclear reactors. A specific feature of sc-CO 2 is the formation of clusters of anions with the number of particles n = 2, 3, 4, 7, 13, or more [3]. The quasi-free electron is localized in the potential well arising from the interaction of the electron with the surrounding atoms of ëé 2 molecules. This solvated electron is treated as an anion with a characteristic radius embedded in a solvation shell with a complex structure. The presence of such charged clusters strongly affects the adsorption and transfer processes and the chemical reactivity of reagents in solutions of sc-ëé 2 . Although numerous studies have been focused on the behavior of the electron in liquid systems, effects related to the limitation of the volume or number of particles in the system under consideration taking into account the structural characteristics of molecular clusters are still poorly understood. Such effects are of importance for clusters; in particular, they can lead to the formation of the localized surface electron state. In this work, we considered the localized electron state on the surface of molecular clusters with n = 7 and 13 taking into account their spatial structures. The structures of the most stable anionic clusters were suggested, and the photodisintegration cross sections of these clusters were calculated. Based on analysis of the symmetry and magic numbers of the clusters, we suggested dodecahedral and icosahedral structures of the anionic clusters and , respectively. Both clusters have spherical symmetry, which makes it possible to use the Dirac bubble model potential [4] in calculations of the electron-cluster interaction.) 13 -Analysis of the spatial structures of clusters provides rich information on the interaction of their constituent atoms and molecules and allows one to select appropriate model potentials in calculations of their properties. Shkrob and Sauer [3] suggested that the nucleus of the atomic clusters with n ≤ 6 and n ≥ 14 is the dimer, whereas, in the clusters with 6 < n < 14, the nucleus is the ion, which interacts with surrounding molecules with a binding energy of 0.22 eV per molecule. Any informational, mathematical, physical, crystal, and biological structures are based on polyhedra; therefore, it is reasonable to assume the formation of more or less regular structures in sc-ëé 2 . Indeed, ab initio calculations show that ëé 2 trimers and tetramers have the C 2 v symmetry and a T-shaped configuration [5].The calculations of the topological structures of clusters in various gases [6] show that, in the case of van der Waals interactions, noble gas clusters containing 7, 13, or 16 particles correspond to their stabl...

show abstract

Electron photodetachment from a Dirac bubble potential. A model for the fullerene negative ion CC60−

Cited by 30 publications

References 12 publications

Valence state of paramagnetic centers in fullerenes

Valence state of paramagnetic centers in fullerenes

Deltafunction model for the helium dimer

On the structure of anionic clusters in liquid CO2 and photodisintegration of (CO2) n − clusters

Contact Info

Product

Resources

About