Search results for "Wave function"
showing 10 items of 395 documents
Nodes of entangledN-particle wave functions
2006
In a recent paper [Bressanini et al. Phys. Rev. Lett. 95, 110201 (2005)] it was pointed out that ``the nodes of even simple wave functions are largely unexplored.'' Here we show that for $N$-particle wave functions nodal surfaces arise from the spin and orbital entanglement of constituent two-particle wave functions and derive, for two-electron atoms, 11 exact nodal rules applicable in $LS$ coupling. In addition, the ``higher symmetry'' identified numerically in the above paper is shown to be an approximate dynamical symmetry described by a molecular model or a classical unstable periodic orbit. We show that the analysis is readily extended to four-particle wave functions and consider the c…
Pyrazolium- and 1,2-Cyclopentadiene-Based Ligands as σ-Donors: a Theoretical Study of Electronic Structure and Bonding
2012
A high-level theoretical investigation of 1,2-cyclopentadiene (4) was performed using density functional theory and wave function methods. The results reveal that, in contrast to earlier assumptions, the ground state of this ephemeral “allene” is carbene-like with a small diradical component. Furthermore, the electronic structure and chemistry of 4 are found to parallel that of 1,2,4,6-cycloheptatetraene: both molecules possess a low-lying excited singlet state with a closed-shell carbenic structure, enabling rich coordination chemistry. Energy decomposition analyses conducted for currently unknown metal complexes of 4 as well as those involving stable carbenes based on the pyrazolium frame…
Electron-interacting dark matter: Implications from DAMA/LIBRA-phase2 and prospects for liquid xenon detectors and NaI detectors
2019
We investigate the possibility for the direct detection of low-mass (GeV scale) weakly interacting massive particles (WIMP) dark matter in scintillation experiments. Such WIMPs are typically too light to leave appreciable nuclear recoils but may be detected via their scattering off atomic electrons. In particular, the DAMA Collaboration [R. Bernabei et al., Nucl. Phys. At. Energy 19, 307 (2018)] has recently presented strong evidence of an annual modulation in the scintillation rate observed at energies as low as 1 keV. Despite a strong enhancement in the calculated event rate at low energies, we find that an interpretation in terms of electron-interacting WIMPs cannot be consistent with ex…
Multi-level coupled cluster theory
2014
We present a general formalism where different levels of coupled cluster theory can be applied to different parts of the molecular system. The system is partitioned into subsystems by Cholesky decomposition of the one-electron Hartree-Fock density matrix. In this way the system can be divided across chemical bonds without discontinuities arising. The coupled cluster wave function is defined in terms of cluster operators for each part and these are determined from a set of coupled equations. The total wave function fulfills the Pauli-principle across all borders and levels of electron correlation. We develop the associated response theory for this multi-level coupled cluster theory and prese…
Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffract…
2012
The series of nine 2-benzoylmethylenequinoline difluoroborates have been synthesized and characterized by multinuclear magnetic resonance, X-ray diffraction (XRD), and computational methods. The through-space spin-spin couplings between (19)F and (1)H/(13)C nuclei have been observed in solution. The NMR chemical shifts have been correlated to the Hammett substituent constants. The crystal structures of six compounds have been solved by XRD. For two derivatives the X-ray wave function refinement was performed to evaluate the character of bonds in the NBF(2)O moiety by topological and integrated bond descriptors.
Revisiting the charge density analysis of 2,5-dichloro-1,4-benzoquinone at 20 K
2017
A high-resolution X-ray diffraction measurement of 2,5-dichloro-1,4-benzoquinone (DCBQ) at 20 K was carried out. The experimental charge density was modeled using the Hansen–Coppens multipolar expansion and the topology of the electron density was analyzed in terms of the quantum theory of atoms in molecules (QTAIM). Two different multipole models, predominantly differentiated by the treatment of the chlorine atom, were obtained. The experimental results have been compared to theoretical results in the form of a multipolar refinement against theoretical structure factors and through direct topological analysis of the electron density obtained from the optimized periodic wavefunction. The si…
Elastic pion scattering on the deuteron in a multiple scattering model
1996
Pion elastic scattering on deuterium is studied in the KMT multiple scattering approach developed in momentum space. Using a Paris wave function and the same methods and approximations as commonly used in pion scattering on heavier nuclei excellent agreement with differential cross section data is obtained for a wide range of pion energies. Only for $T_{\pi}>250$ MeV and very backward angles, discrepancies appear that are reminiscent of disagreements in pion scattering on $^3$He, $^3$H, and $^4$He. At low energies the second order corrections have been included. Polarization observables are studied in detail. While tensor analyzing powers are well reproduced, vector analyzing powers exhibit…
Clusterization and strong coupled-channels effects in deuteron interaction with $^9$Be nuclei
2019
Angular distributions of protons, deuterons, tritons and alpha particles emitted in the d + alt;supagt;9alt;/supagt;Be reaction at Ealt;subagt;labalt;/subagt;=19.5 and 35.0 MeV have been measured.a#13; The elastic scattering channel is analysed in the framework of both the Optical Model and the Coupled-Channel approach. a#13; The interaction potential of the alt;iagt;dalt;/iagt; + alt;supagt;9alt;/supagt;Be system is calculated in the framework of the Double-Folding model using the α+α+alt;iagt;nalt;/iagt; three-body wave function of the alt;supagt;9alt;/supagt;Be nucleus.a#13; The (alt;iagt;dalt;/iagt;,alt;iagt;palt;/iagt;) and (alt;iagt;dalt;/iagt;,alt;iagt;talt;/iagt;) one-nucleon-transf…
Dark-matter detection by elastic and inelastic LSP scattering on 129Xe and 131Xe
2008
Abstract We calculate the nuclear matrix elements involved in the elastic and inelastic scattering of the lightest supersymmetric particle (LSP) on the 129Xe and 131Xe dark-matter detector nuclei. This is the first time when both channels are addressed within the same unified microscopic nuclear framework, namely we perform large-scale shell-model calculations with a realistic two-body interaction to produce the participant nuclear wave functions. These wave functions successfully reproduce the spectroscopic data on the relevant magnetic moments and M1 decays. The tested wave functions are used to produce annual average detection rates for both the elastic and inelastic channels. It is foun…
Analytical wave function of an atom in the presence of a laser pulse
2005
We study a simple model atom that has two bound states and a continuum of free states, interacting with a strong electromagnetic field. In our analysis we assume that only the continuum-continuum transitions occur- ring between degenerate free states are important for the dynamics of the atomic system; adopting this sim- plifying hypothesis, we show that it is possible to describe the time evolution of the atom by means of an infinite but discrete set of first-order differential equations describing a formal model atom that has two bound states and a degenerate quasicontinuum of states. Moreover, these equations depend on a small number of parameters of the bare atom and of the external las…