Search results for "ab initio"
showing 10 items of 990 documents
Halo effective field theory analysis of one-neutron knockout reactions of Be11 and C15
2021
Background: One-nucleon knockout reactions provide insightful information on the single-particle structure of nuclei. When applied to one-neutron halo nuclei, they are purely peripheral, suggesting that they could be properly modeled by describing the projectile within a halo effective field theory (halo-EFT).Purpose: We reanalyze the one-neutron knockout measurements of $^{11}\mathrm{Be}$ and $^{15}\mathrm{C}$---both one-neutron halo nuclei---on beryllium at about 60 MeV/nucleon. We consider halo-EFT descriptions of these nuclei which already provide excellent agreement with breakup and transfer data.Method: We include a halo-EFT description of the projectile within an eikonal-based model …
Ab initio quantum-chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth’s atmosphere
2016
The electronic states of atmospheric relevant molecules IBr and HgBr are reported, within the UV-Vis spectrum range (170nm≤λphoton≤600 nm) by means of the complete-active-space self-consistent field/multi-state complete-active-space second-order perturbation theory/spin-orbit restricted-active-space state-interaction (CASSCF/MS-CASPT2/SO-RASSI) quantum-chemical approach and atomic-natural-orbital relativistic-correlation-consistent (ANO-RCC) basis sets. Several analyses of the methodology were carried out in order to reach converged results and therefore to establish a highly accurate level of theory. Good agreement is found with the experimental data with errors not higher than around 0.1 …
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…
Quadrupole moments of radium isotopes from the 7p 2 P 3/2 hyperfine structure in Ra II
1988
The hyperfine structure and isotope shift of221–226Ra and212,214Ra have been measured in the ionic (Ra II) transition 7s 2 S 1/2–7p 2 P 3/2 (λ=381.4 nm). The method of on-line collinear fast-beam laser spectroscopy has been applied using frequency-doubling of cw dye laser radiation in an external ring cavity. The magnetic hyperfine fields are compared with semi-empirical and ab initio calculations. The analysis of the quadrupole splitting by the same method yields the following, improved values of spectroscopic quadrupole moments:Q s (221Ra)=1.978(7)b,Q s (223Ra)=1.254(3)b and the reanalyzed valuesQ s (209Ra)=0.40(2)b,Q s (211Ra)=0.48(2)b,Q s (227Ra)=1.58(3)b,Q s (229Ra)=3.09(4)b with an ad…
Transition probability ratios for selected multiplets of C I, N I, and O I, and comparisons with recent calculations
2000
With a wall-stabilized high-current arc, we have measured the transition probabilities of several multiplet pairs of C I, N I, and O I. Pairs have been selected for which two recent ab initio calculations have produced widely different results. All chosen multiplets are among the prominent, strong features of their respective spectra, and the pairing is in each case done for multiplets that hardly differ in their excitation energies. Our results do not favor either of the calculations, but are consistent with an earlier experiment.
Fourier-transform spectroscopy, relativistic electronic structure calculation, and coupled-channel deperturbation analysis of the fully mixed A1Σu+ a…
2019
The 4503 rovibronic term values belonging to the mutually perturbed $A^1\Sigma^+_u$ and $b^3\Pi_u$ states of Cs$_2$ were extracted from laser induced fluorescence (LIF) $A\sim b\rightarrow X^1\Sigma^+_g$ Fourier transform spectra with the 0.01 cm$^{-1}$ uncertainty. The experimental term values of the $A^1\Sigma^+_u\sim b^3\Pi_u$ complex covering the rotational levels $J\in [4,395]$ in the excitation energy range $[9655,13630]$ cm$^{-1}$ were involved into coupled-channel (CC) deperturbation analysis. The deperturbation model takes explicitly into account spin-orbit coupling of the $A^1\Sigma^+_u(A0^+_u)$ and $b^3\Pi^+_{0_u}(b0^+_u)$ states as well as spin-rotational interaction between the…
Differential cross sections and product ro-vibrational distributions for 16O+36O2 and 18O+32O2 exchange reactions
2021
Abstract We report the rotational-state resolved integral cross sections and differential cross sections for 18O + 16O16O (v = 0, j = 1) → 18O16O ( v ′ = 0, j ′ ) + 16O and 16O + 18O18O (v = 0, j = 1) → 18O16O ( v ′ = 0, j ′ ) + 18O reactions obtained using time-independent quantum mechanical method on an ab initio potential energy surface of ozone [Dawes et al. J. Chem. Phys.135, 081102(2011)]. The results for both the reactions in the collision energy range of 0.001 – 0.1 eV are presented and discussed the isotopic effects found. The present results are compared with the earlier experimental and theoretical results reported in the literature.
Ab-Initio Studies of Electronic and Spectroscopic Properties of MgO, ZnO and CdO
2008
We present ab-initio calculations of excited-state properties within single-particle and two-particle approaches in comparison with corresponding experimental results. For the theoretical treatment of the electronic structure, we compute eigenvalues and eigenfunctions by using a spatially nonlocal exchange-correlation potential. From this starting point, quasiparticle energies within the fully frequency-dependent G(0)W(0) approximation are obtained. By solving the Bethe-Salpeter equation, we evaluate optical properties, including the electron-hole attraction and the local-field effects. The results are compared with experimental spectra from soft X-ray emission, as well as from X-ray photoe…
Ab InitioCalculations and High-Resolution Spectroscopy of the Bending Pentad of SiH2D2in the 10–16 μm Region
1998
Abstract The SiH 2 D 2 asymmetric top has nine vibrational modes, five of them forming a pentad strongly perturbed by Coriolis interactions. High-level ab initio calculations of SiH 2 D 2 have been performed which yield numerous spectroscopic parameters related to the harmonic and anharmonic force fields. The bending pentad comprising ν 4 (A 1 ), ν 7 (B 1 ), ν 5 (A 2 ), ν 9 (B 2 ), and ν 3 (A 1 ) has been studied by high-resolution Fourier transform spectroscopy; the region 600–1050 cm −1 has been investigated with a resolution of ca. 4 × 10 −3 cm −1 . Raman BOXCARS spectroscopy has been used for the infrared inactive ν 5 band. The Raman apparatus function was 0.0054 cm −1 . Assignments of …
Examining the N=28 shell closure through high-precision mass measurements of Ar46–48
2020
The strength of the $N=28$ magic number in neutron-rich argon isotopes is examined through high-precision mass measurements of $^{46\text{--}48}\mathrm{Ar}$, performed with the ISOLTRAP mass spectrometer at ISOLDE/CERN. The new mass values are up to 90 times more precise than previous measurements. While they suggest the persistence of the $N=28$ shell closure for argon, we show that this conclusion has to be nuanced in light of the wealth of spectroscopic data and theoretical investigations performed with the SDPF-U phenomenological shell model interaction. Our results are also compared with ab initio calculations using the valence space in-medium similarity renormalization group and the s…