Search results for " Clusters"
showing 10 items of 1091 documents
A Lagrangian framework for deriving triples and quadruples corrections to the CCSD energy.
2014
Using the coupled cluster Lagrangian technique, we have determined perturbative corrections to the coupled cluster singles and doubles (CCSD) energy that converge towards the coupled cluster singles, doubles, and triples (CCSDT) and coupled cluster singles, doubles, triples, and quadruples (CCSDTQ) energies, considering the CCSD state as the unperturbed reference state and the fluctua- tion potential as the perturbation. Since the Lagrangian technique is utilized, the energy corrections satisfy Wigner’s 2n + 1 rule for the cluster amplitudes and the 2n + 2 rule for the Lagrange multi- pliers. The energy corrections define the CCSD perturbation series, CCSD(T–n) and CCSD(TQ–n), which are ter…
Rovibrational Interactions in the Local-Mode Limit: The (n000) Stretching Overtone Bands of Spherical Tops
1995
Abstract We present a tensorial formalism adapted to the study of the ( n 000) rovibrational stretching states of spherical tops in the local mode limit. A local symmetrized rovibrational basis is built to take explicitly into account the fact that, in these states, the local symmetry is C 3ν rather than T d . Likewise, we introduce local rovibrational operators to build an effective Hamiltonian for these states. We then test our model by fitting the energy levels of 28 SiH 4 for 3 ≤ n ≤ 5.
New shape isomer in the self-conjugate nucleus $^{72}$Kr
2003
A new isomeric ${0}^{+}$ state was identified as the first excited state in the self-conjugate ($N=Z$) nucleus $^{\mathrm{72}}\mathrm{K}\mathrm{r}$. By combining for the first time conversion-electron and gamma-ray spectroscopy with the production of metastable states in high-energy fragmentation, the electric-monopole decay of the new isomer to the ground state was established. The new ${0}^{+}$ state is understood as the band head of the known prolate rotational structure, which strongly supports the interpretation that $^{\mathrm{72}}\mathrm{K}\mathrm{r}$ is one of the rare nuclei having an oblate-deformed ground state. This observation gives in fact the first evidence for a shape isomer…
Resonant ionization spectroscopy of autoionizing Rydberg states in cobalt and redetermination of its ionization potential
2017
Multi-step resonance ionization spectroscopy of cobalt has been performed using a hot-cavity laser ion source and three Ti:Sapphire lasers. The photoionization spectra revealed members of five new autoionizing Rydberg series that originate from three different lower levels of 3d74s5s h4F9/2, 3d74s4d f4G11/2, and 3d74s4d f4H13/2 and converge to the first four excited states of singly ionized Co. The analyses of the Rydberg series yield 63564.689 �� 0.036 cm-1 as the first ionization potential of Co, which is an order of magnitude more accurate than the previous estimation. Using a three-step resonance ionization scheme that employs an autoinizing Rydberg state in the last transition, we obta…
Ionization potential of Al6 and Al7 as a function of temperature
1999
The temperature-depence of the ionization potential of Al6 and Al7 clusters is studied by using ab initio molecular dynamics. The threshold regions of theoretical photoionization efficiency curves are obtained from the calculated ionization potential distributions by integration and the determined ionization potentials are compared with the experimental ones. Two important effects, which complicate the determination of ionization potential from photoionization efficiency curves, are observed: the thermal tail effect and the isomerization. Also a link between the adiabatic ionization potential and the threshold of the photoionization efficiency curve is discussed. In the case of Al7, this of…
Multiphoton-ionization transition amplitudes and the Keldysh approximation.
1989
The Keldysh approximation to treat the multiphoton ionization of atoms is reconsidered. It is shown that, if one consistently uses the hypothesis under which the approximation should be valid (essentially, that of a weak, short-range binding potential), a Keldysh-like term results as an approximation to the first term of a uniformly convergent series in powers of the binding potential. No cancellation occurs when higher-order terms are taken into account. This result allows one to consider the Keldysh approximation as a well-defined theoretical model, without implying, however, that it is adequate to describe multiphoton ionization of real atoms.
Excitation spectra of aHe3impurity onHe4clusters
2004
The diffusion Monte Carlo technique is used to calculate and analyze the excitation spectrum of a single $^{3}\mathrm{He}$ atom bound to a cluster with $N$ $^{4}\mathrm{He}$ atoms, with the aim of establishing the most adequate filling ordering of single-fermion orbits to the mixed clusters with a large number of $^{3}\mathrm{He}$ atoms. The resulting ordering looks like the rotational spectrum of a diatomic molecule, being classified only by the angular momentum of the level, although vibrational-like excitations appear at higher energies for sufficiently large $N$.
Dynamic Stark effect action on optical pumping of atoms in an external magnetic field
1992
Abstract The influence of the dynamic Stark effect on the optical pumping of atoms in a magnetic field, using the broad band approximation, is examined. It is demonstrated that the dynamic Stark effect can lead to a nonlinear effect on the light intensity conversion of alignment produced by linearly polarized light in the orientation of the angular momentum of atoms.
Excitation levels and magic numbers of small parahydrogen clusters (N⩽40)
2008
The excitation energies of parahydrogen clusters have been systematically calculated by the diffusion Monte Carlo technique in steps of one molecule from 3 to 40 molecules. These clusters possess a very rich spectra, with angular momentum excitations arriving up to L=13 for the heavier ones. No regular pattern can be guessed in terms of the angular momenta and the size of the cluster. Clusters with N=13 and 36 are characterized by a peak in the chemical potential and a large energy gap of the first excited level, which indicate the magical character of these clusters. From the calculated excitation energies the partition function has been obtained, thus allowing for an estimate of thermal e…
Photoelectron-holography using circularly polarized light
1999
Abstract Circular dichroism in the angular distribution of photoelectrons (CDAD) is not only observed from aligned initial states, but also as a consequence of the scattering of photoelectrons at the surrounding atoms in a solid or an adsorbate. Using the analytical result for the CDAD, we show that it is an integral transformation of the product of the angular momentum of the emitted electron and the Fourier-transformed scattering potential of the surrounding atoms. Therefore, we interpret the CDAD pattern as photoelectron-hologram. The real space distribution of atoms can be reconstructed by an inverse integral transformation of the CDAD pattern, which carries the full phase-information. …