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Atomic and Molecular Clusters papers — page 52

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Scattering and resonances in the 4He three-atomic system
A mechanism of disappearance and formation of the Efimov levels of the helium 4He3 trimer is studied when the force of interatomic interaction is changed. The resonances including virtual levels…
E. A. Kolganova, A. K. MotovilovOct 4, 1998
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Intensity of Two-Photon Absorption Transitions for Ni2+ in MgO
The parity-allowed two-photon transitions between the ground state 3A2(T2) of the configuration 3d8 in cubical symmetry and the excited states of the same configuration are obtained via a simple…
J. Sztucki, M. Daoud, M. KiblerOct 1, 1998
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Orbital-Free Molecular Dynamics Simulations of Melting in Na8 and Na20: Melting in Steps
The melting-like transitions of Na8 and Na20 are investigated by ab initio constant energy molecular dynamics simulations, using a variant of the Car-Parrinello method which employs an explicit…
Andres Aguado, Jose M. Lopez, Julio A. Alonso et al.Sep 14, 1998
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The rovibrational kinetic energy for complexes of rigid molecules
The rovibrational kinetic energy for an arbitrary number of rigid molecules is computed. The result has the same general form as the kinetic energy in the molecular rovibrational Hamiltonian,…
Kevin A. Mitchell, Robert G. LittlejohnSep 4, 1998
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Structures and Stabilities of Doubly-charged (MgO)nMg2+ (n=1-29) Cluster Ions
Ab initio perturbed ion plus polarization calculations are reported for doubly-charged nonstoichiometric (MgO)nMg2+ (n=1-29) cluster ions. We consider a large number of isomers with full relaxations…
Andres Aguado, Francisco Lopez-Gejo, Jose M. LopezAug 26, 1998
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On the mechanism of formation of the Efimov states in the helium 4He trimer
A mechanism of disappearance and formation of the Efimov levels of the helium 4He trimer is studied when the force of the interatomic interaction is changed. It is shown that these levels arise from…
E. A. Kolganova, A. K. MotovilovAug 20, 1998
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Application of the time-dependent local-density approximation to conjugated molecules
The time-dependent local-density approximation (TDLDA) is applied to the optical response of conjugated carbon molecules in the energy range of 0-30 eV, with calculations given for carbon chains,…
K. Yabana, G. F. BertschAug 12, 1998
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"Water Buckyballs" Chemical, Catalytic, and Cosmic Implications
Possible chemical, catalytic, and cosmic roles of charged pentagonal dodecahedral water clusters having "buckyball-like" symmetry are discussed on the basis of electronic and vibronic theory…
Keith JohnsonAug 3, 1998
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Super Shell Structure of the Magnetic Susceptibility
The magnetic susceptibility of electrons confined to a spherical cavity or a circular billiard shows slow oscillations as a function of the number of electrons, which are a new manifestation of the…
S. Frauendorf, V. M. Kolomietz, A. G. Magner et al.Jul 1, 1998
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Ab initio calculations of structures and stabilities of (NaI)nNa+ and (CsI)nCs+ cluster ions
Ab initio calculations using the Perturbed Ion model, with correlation contributions included, are presented for nonstoichiometric (NaI)nNa+ and (CsI)nCs+ (n=1-14) cluster ions. The ground state…
A. Aguado, A. Ayuela, J. M. Lopez et al.Jun 17, 1998
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Ionic structure and photoabsorption in medium sized sodium clusters
We present ground-state configurations and photoabsorption spectra of Na-7+, Na-27+ and Na-41+. Both the ionic structure and the photoabsorption spectra of medium-size sodium clusters beyond Na-20…
S. Kuemmel, M. Brack, P. -G. ReinhardJun 16, 1998
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Oscillator strengths with pseudopotentials
The time-dependent local-density approximation (TDLDA) is shown to remain accurate in describing the atomic response of IB elements under the additional approximation of using pseudopotentials to…
K. Yabana, G. F. BertschFeb 8, 1998
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Nonradiative Electronic Deexcitation Time Scales in Metal Clusters
The life-times due to Auger-electron emission for a hole on a deep electronic shell of neutral and charged sodium clusters are studied for different sizes. We consider spherical clusters and…
M. E. Garcia, Ll. Serra, F. Garcias et al.Jan 6, 1998
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Excitation and relaxation in atom-cluster collisions
Electronic and vibrational degrees of freedom in atom-cluster collisions are treated simultaneously and self-consistently by combining time-dependent density functional theory with classical…
U. Saalmann, R. SchmidtDec 5, 1997
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Charge Transfer in Cluster-Atom Collisions Studied with Non-Adiabatic Quantum Molecular Dynamics
Charge transfer in collisions of Nan+ cluster ions with Cs atoms is investigated theoretically in the microscopic framework of non-adiabatic quantum molecular dynamics. The competing reaction…
O. Knospe, J. Jellinek, U. Saalmann et al.Dec 4, 1997
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Influence of Dynamics on Magic Numbers for Silicon Clusters
We present the results of over 90 tight-binding molecular-dynamics simulations of collisions between three- and five-atom silicon clusters, at a system temperature of 2000K. Much the most likely…
A. R. Porter, R. W. GodbyNov 6, 1997
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Structure and Bonding in Small Neutral Alkali-Halide Clusters
The structural and bonding properties of small neutral alkali-halide clusters (AX)n, with n less than or equal to 10, A=Li, Na, K, Rb and X=F, Cl, Br, I, are studied using the ab initio Perturbed Ion…
A. Aguado, A. Ayuela, J. M. Lopez et al.Sep 23, 1997
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Time-Dependent Local Density Approximation for Collective Excitations of Atomic Clusters
We discuss the calculation of collective excitations in atomic clusters using the time-dependent local density approximation. In principle there are many formulations of the TDLDA, but we have found…
G. F. Bertsch, K. YabanaJun 27, 1997
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Structural and Electronic Properties of Small Neutral (MgO)n Clusters
Ab initio Perturbed Ion (PI) calculations are reported for neutral stoichiometric (MgO)n clusters (n<14). An extensive number of isomer structures was identified and studied. For the isomers of…
E. de la Puente, A. Aguado, A. Ayuela et al.Jun 23, 1997
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Theoretical Study of Small (NaI)n Clusters
A systematic theoretical study of stoichiometric clusters (NaI)n up to n=15 is performed using the ab initio Perturbed-Ion (PI) model. The structures obtained are compared to previous pair potential…
A. Aguado, A. Ayuela, J. M. Lopez et al.Jun 13, 1997
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