Search results for "Wave function"
showing 10 items of 395 documents
Molecular electric quadrupole moments calculated with matrix dressed SDCI
2002
Abstract We have calculated the molecular electric quadrupole moment (MEQM) for the set of molecules N 2 , C 2 H 2 , CO, CO 2 , CS 2 , HF, and BH. We have used SR-SDCI and (SC) 2 -SR-SDCI methods and we have compared our results with high-level theoretical ones, including FCI values for HF and BH, and with experimental values. The calculated MEQM provides a test of the effect that the energy converged (SC) 2 dressing method brings to the SDCI wavefunctions. The results suggest that the (SC) 2 -SR-SDCI method can be a cost-effective and quite accurate method for the calculation of post-SCF effects on electric quadrupole moments.
Meson-retardation effects in deuteron photodisintegration below ?-threshold
1989
Mesor-retardation effects in photodisintegration of the deuteron below pion threshold are studied by constructing retarded one-boson-exchange potentials using time-dependent non-covariant perturbation theory. The corresponding retarded meson-exchange currents including retarded vertex currents are derived analogously by gauge-invariant minimal coupling. It is found that retardation effects in the wave functions and in the electromagnetic currents as well have a significant influence on total and differential cross sections.
Theory of CaL2,3-edge XAS using a novel multichannel multiple-scattering method
2003
A new method for calculating X-ray absorption spectroscopy (XAS) at the L2,3 edges of Ca and transition metals is presented. It is based on the multichannel multiple-scattering theory by Natoli et al. [Phys. Rev. B, (1990), 42, 1944-1968] combined with the eigen-channel R-matrix formalism. Atomic multiplet-like effects, owing to the Coulomb interaction of photoelectrons and the 2p hole, are taken into account through a configuration interaction ansatz for the final-state wavefunction. The various multiplet states lead to a set of channels for the photoelectron wavefunction, which is calculated in multiple-scattering theory. The method is applied to Ca, an important element for biological ap…
The prediction of molecular equilibrium structures by the standard electronic wave functions
1997
A systematic investigation has been carried out of the accuracy of molecular equilibrium structures of 19 small closed-shell molecules containing first-row atoms as predicted by the following standard electronic ab initio models: Hartree–Fock (HF) theory, Mo/ller–Plesset theory to second, third, and fourth orders (MP2, MP3, and MP4), coupled-cluster singles and doubles (CCSD) theory; CCSD theory with perturbational triples corrections [CCSD(T)], and the configuration-interaction singles and doubles (CISD) model. For all models, calculations were carried out using the correlation-consistent polarized valence double-zeta (cc-pVDZ) basis, the correlation-consistent polarized valence triple-zet…
On the theoretical determination of the electron affinity of ozone
1993
Multiconfigurational electron correlation methods have been analyzed in order to theoretically compute the electron affinity (EA) of ozone. The near-degeneracy correlation effects, which are so important in O3 and O 3 − , have been described using complete active space (CAS) SCF wave functions. Remaining dynamic correlation effects are computed using second-order perturbation theory (the CASPT2 method). The best calculated adiabatic value (including zero-point energy corrections), 2.19 eV, is about 0.09 eV larger than the experimental value. Comparative studies using size-consistent coupled pair functional approaches (CPF and ACPF) have also been performed. The harmonic frequencies in O 3 −…
Diagram technique for nonorthogonal electron group functions. II. Reduced density matrices and total energy
1992
In part I, both the arrow diagram (AD) and expanded AD decompositions of the antisymmetrization operator A for an N‐electron system with wave function represented by the product of mutually nonorthogonal group functions have been considered. Based on them, new diagrams for decompositions of normalization and overlap integrals, reduced density matrices, as well as for total electronic energy of the system are proposed and discussed in detail in the present part. The rules for evaluation of the contribution of each diagram in the form of an analytical expression are obtained. Both the strong and p‐orthogonality approximations are discussed.
Photoproduction of the hypertriton
1997
In the framework of the impulse approximation we study the photoproduction of the hypertriton $^3_{\Lambda}$H by using realistic $^3$He wave functions obtained as solutions of Faddeev equations with the Reid soft-core potential for different $^3_{\Lambda}$H wave functions. We obtain relatively small cross sections of the order of 1 nb. We also find that the influence of Fermi motion is important, while the effect of different off-shell assumptions on the cross section is not too significant.
Spectroscopy, lifetime and decay modes of the $T^-_{bb}$ tetraquark
2019
We present the first full-fledged study of the flavor-exotic isoscalar $T_{bb}^-\equiv b b \bar u \bar d$ tetraquark with spin and parity $J^P=1^+$. We report accurate solutions of the four-body problem in a quark model, characterizing the structure of the state as a function of the ratio $M_Q/m_q$ of the heavy to light quark masses. For such a standard constituent model, $T_{bb}^-$ lies approximately 150 MeV below the strong decay threshold $B^-\bar {B^*}^{0}$ and 105 MeV below the electromagnetic decay threshold $B^- \bar B^0 \gamma$. We evaluate the lifetime of $T_{bb}^-$, identifying the promising decay modes where the tetraquark might be looked for in future experiments. Its total deca…
Shell-model calculation of isospin-symmetry breaking correction to superallowed Fermi beta-decay
2016
We investigate the radial-overlap part of the isospin-symmetry breaking correction to superallowed $0^+\to 0^+$-decay using the shell-model approach similar to that of Refs. [1, 2]. The 8 sd-shell emitters with masses between $A=22$ and $A=38$ have been re-examined. The Fermi matrix element is evaluated with realistic spherical single-particle wave functions, obtained from spherical Woods-Saxon (WS) or Hartree-Fock (HF) potentials, fine-tuned to reproduce the experimental data on charge radii and separation energies for nuclei of interest. The elaborated adjustment procedure removes any sensitivity of the correction to a specific parametrisation of the WS potential or to various versions of…
The importance of kinematic twists and genuine saturation effects in dijet production at the Electron-Ion Collider
2021
We compute the differential yield for quark anti-quark dijet production in high-energy electron-proton and electron-nucleus collisions at small $x$ as a function of the relative momentum $\boldsymbol{P}_\perp$ and momentum imbalance $\boldsymbol{k}_\perp$ of the dijet system for different photon virtualities $Q^2$, and study the elliptic and quadrangular anisotropies in the relative angle between $\boldsymbol{P}_\perp$ and $\boldsymbol{k}_\perp$. We review and extend the analysis in [1], which compared the results of the Color Glass Condensate (CGC) with those obtained using the transverse momentum dependent (TMD) framework. In particular, we include in our comparison the improved TMD (ITMD…