Search results for "Wave function"
showing 10 items of 395 documents
Analytical evaluation of integrals occurring in bound-free transitions.
1988
A class of three-dimensional integrals on spatial coordinates of the type occurring in treatments of multiphoton ionization of atoms and of other bound-free transitions is evaluated in closed form for both hydrogenic and Slater-type wave functions. The reported method of evaluation is illustrated with a number of examples, including the multiphoton ionization of hydrogen by a very intense laser field, when the ejected electrons have absorbed more photons than the minimum required to reach the continuum.
Electron paramagnetic resonance investigation on the hyperfine structure of the center in amorphous silicon dioxide
2007
Abstract We report an experimental investigation by electron paramagnetic resonance (EPR) spectroscopy on the hyperfine structure of the E δ ′ center in γ-ray irradiated amorphous silicon dioxide materials. This study has driven us to the determination of the intensity ratio between the hyperfine doublet and the main resonance line of this point defect. This ratio was obtained for a variety of silica samples and compared with the analogous ratio obtained for the E γ ′ defect. The comparison definitively confirms that the electronic wave function involved in the E δ ′ center is actually delocalized over four nearly equivalent Si atoms.
An ab initio study of the electron affinity of O2
1993
Abstract Coupled pair functional, multiconfigurational second-order perturbation theory, and multireference CI methods have been applied in a calculation of the electron affinity of the oxygen molecule. The convergence of the theoretical result has been checked with respect to a systematic expansion of the one-electron basis and the multireference CI wavefunction. The best calculated value, 0.39 eV, is 0.06 eV smaller than the recent experimental value 0.45±0.01 eV.
Ab Initio Methods for Excited States
2005
This chapter focuses mainly on the performance of ab initio methods for the description of spectroscopic molecular properties of compounds. Most of the quantum-chemical methods developed up to date are based on the concept of the one-electron wave function. The electronic states of a system with N electrons are described by a double expansion. Molecular orbitals (MOs) are one-electron wave functions expressed as linear combinations of a known one-electron basis set (K) and the N electron wave function is formulated in a many-electron basis set formed by determinants (or linear combination of them to form spin-adapted wave functions), built as normalized antisymmetric products of MOs. Accord…
Ab initio calculations of zero-field splitting parameters in linear polyacenes
2003
Abstract The results of ab initio calculations of zero-field splitting (ZFS) parameters are presented for the linear polyacenes from benzene to pentacene. We show how the electron spin–spin (SS) parameters can be efficiently obtained from restricted high-spin open-shell wave functions (ROHF), and present calculations of these, comparing with the results of a recent multi-configurational self-consistent field approach. The SS parameters are obtained from electron SS coupling strengths evaluated as expectation values over the wave functions and from state-to-state spin–orbit (SO) interactions. The results for the two lowest triplet states of naphthalene demonstrate that excellent values can b…
2p-shell admixtures in pion single charge exchange on 13C
1991
Abstract The pion charge exchange process 13 C (π + , π 0 ) 13 N(gs) is calculated with an extended nuclear wave function for the A=13 system that includes configurations outside the 1p-shell. A small amount of 2p-shell admixtures leads to an improved description of the experimental excitation function. We also find a strong sensitivity of the differential cross sections as well as asymmetry to contributions from higher shells.
Molecular excited state calculations with adaptive wavefunctions on a quantum eigensolver emulation: reducing circuit depth and separating spin states
2021
Ab initio electronic excited state calculations are necessary for the quantitative study of photochemical reactions, but their accurate computation on classical computers is plagued by prohibitive resource scaling. The Variational Quantum Deflation (VQD) is an extension of the quantum-classical Variational Quantum Eigensolver (VQE) algorithm for calculating electronic excited state energies, and has the potential to address some of these scaling challenges using quantum computers. However, quantum computers available in the near term can only support a limited number of quantum circuit operations, so reducing the quantum computational cost in VQD methods is critical to their realisation. In…
Modeling the properties of uranium-based single ion magnets
2013
We analyze the magnetic behavior of the five uranium-based SIMs reported in the literature. By combining a corrected crystal field model with the magnetic experimental data, we obtain the lowest-lying magnetic levels and the associated wave functions of the nanomagnets, which are found to be compatible with the observed SMM behavior. Additionally, this approach has allowed us to propose some geometrical considerations and practical advice for experimentalists aiming for the rational design of SIMs and spin qubits based on uranium.
Effects of wave function correlations on scaling violation in quasi-free electron scattering
1981
Abstract The scaling law in quasi-free electron scattering is broken due to the existence of exchange forces, leading to a finite mean value of the scaling variable y . This effect is considerably increased by wave function correlations, in particular by tensor correlations, similar to the case of the photonuclear enhancement factor κ.
Quasi-free electron scattering in a relativistic model of the nucleus
1989
Longitudinal and transverse response functions of quasi-free electron scattering have been calculated in mean field approximation for a relativisticσ-ω model, including non-linearities in theσ-field. As a consequence of the completely consistent and fully relativistic treatment of wave functions and current operators, gauge invariance is perfectly satisfied throughout the calculation. The results indicate that models with the same nuclear bulk properties lead to similar response functions within 10%. Our results agree with the experimental data for12C and238U, but cannot describe the longitudinal response in the Ca-Fe region. Predictions for208Pb are given for comparison with future experim…