Search NASAβŒ• Search

DOE OSTI Β· 3003236

Ab initio leading order effective potential for elastic proton scattering based on the symmetry-adapted no-core shell model

Abstract

Calculating microscopic optical potentials for elastic scattering at intermediate energies from light nuclei in an ab initio fashion within the Watson expansion has been established within the last few years. Based on the Watson expansion of the multiple scattering series, we employ a nonlocal translationally invariant nuclear density derived within the symmetry-adapted no-core shell model (SA-NCSM) framework from a chiral next-to-next-to-leading order (NNLO) nucleon-nucleon interaction and the very same interaction for a consistent full-folding calculation of the effective (optical) potential for nucleon-nucleus scattering for medium-heavy nuclei. The leading order effective (optical) folding potential is computed by integrating over a translationally invariant SA-NCSM one-body scalar density, spin-projected momentum distribution, and the Wolfenstein amplitudes 𝐴, 𝐢, and 𝑀. The resulting nonlocal potentials serve as input for a momentum space Lippmann-Schwinger equation. In the SA-NCSM, the model space is systematically up-selected using Sp⁑(3,ℝ) symmetry considerations. For the light nucleus of 6 He, we establish a systematic selection scheme in the SA-NCSM for scattering observables. Then, we apply this scheme to calculations of scattering observables, such as differential cross sections, analyzing powers, and spin rotation functions for elastic proton scattering from 20 Ne and 40 Ca in the energy regime between 65 and 200 MeV, and compare to available data. Furthermore, our calculations show that the leading order effective nucleon-nucleus potential in the Watson expansion of multiple scattering theory obtained from an up-selected SA-NCSM model space describes 40 Ca elastic scattering observables reasonably well to about 60 degrees in the center-of-mass frame, which coincides roughly with the validity of the NNLO chiral interaction used to calculate both the nucleon-nucleon amplitudes and the one-body scalar and spin nuclear densities.

Explore related subjects

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

Baker, R. B., Elster, Ch., Dytrych, T., Launey, K. D.. 2024-09-09. Ab initio leading order effective potential for elastic proton scattering based on the symmetry-adapted no-core shell model. https://doi.org/10.1103/physrevc.110.034605

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related reports

Pressure-induced 𝐡⁒1 to 𝐡⁒2 phase transition in CeN studied by π‘Žβ’π‘ π‘–β’π‘›β’π‘–β’π‘‘β’π‘–β’π‘œ correlation matrix renormalization theory calculations

We apply correlation matrix renormalization theory (CMRT) to cerium nitride (CeN) under pressure. For 𝐡⁒1 (NaCl-type) phase, CMRT gives an equation of state consistent with ambient pressure experiments. It produces electronic density-of-state (DOS) characterized by a sharp 4⁒𝑓 quasiparticle resonance peak pinned at the Fermi level and two subbands formed by strong hybridization between the localized Ce-4⁒𝑓 electrons and the itinerant Ce-5⁒𝑑 and N-2⁒𝑝 electrons below the Fermi level, consistent with x-ray photoemission spectroscopy experiments. Upon compression, CMRT predicts a first-order 𝐡⁒1 β†’ 𝐡⁒2 (CsCl-type) transition with ∼11% volume collapse in agreement with experiments. Across the transition, the 4⁒𝑓 spectrum broadens, the 4⁒𝑓 orbital occupancy increases, and the hybridization with conduction states enhances, signaling a crossover from partially localized to more itinerant 4⁒𝑓 behavior. Furthermore, these features are in excellent agreement with experimental observations, demonstrating that CMRT provides a parameter-free description and prediction of correlation-driven structural and electronic transitions in rare-earth compounds.

Ab initio calculations↗

Theoretical and kinetic modeling study of hydrazine oxidation

The present work constitutes the first theoretical and kinetic modeling study of hydrazine oxidation, which may be important for burnout in ammonia-fueled combustion. The kinetics of the oxidation of N 2 H 4 , N 2 H 3 and tHNNH by molecular oxygen were investigated via a quantum chemistry/canonical transition state theory approach. Geometries and anharmonic frequencies were obtained with density functional theory, and energies from coupled cluster calculations (CCSD(T)) extrapolated to the infinite basis set limit, with corrections for core-valence electron correlation, scalar relativistic effects, and higher level correlation up to lambda coupled cluster, CCSDT(Q) Ξ› . The key reactions occurred on the N 2 H 4 O 2 potential energy surface, where the results indicated a fast reaction of N 2 H 3 with HO 2 via singlet adducts to yield tHNNH + H 2 O 2 and HNN(H)O + H 2 O, while reaction on the triplet surface proceeds via a bound complex followed by a tight, submerged barrier to yield N 2 H 4 + O 2 . The results were incorporated in a detailed reaction mechanism, which was used to interpret the shock tube results from Michel and Wagner (1965) on the effect of O 2 on hydrazine conversion at 1100–1400 K. The kinetic model captured qualitatively the observed behavior, but underestimated the reaction rate under oxidizing conditions. The hydrazine pyrolysis chemistry dominated conversion at reducing conditions and/or high temperature. At oxidizing conditions and intermediate temperatures (≲ 1400 K), reactions of N 2 -amines with HO 2 and O 2 were important for the oxidation rate.

Ab initio calculations↗

Computing nuclear response functions with time-dependent coupled-cluster theory

We compute nuclear response functions by solving the time-dependent 𝐴-body Schrâdinger equation, recording the time-dependent transition moment and extracting spectral information via Fourier transforms. The solution of the time-dependent many-body problem accounts for correlations on top of the mean field by taking advantage of a time-dependent formulation of coupled-cluster theory. As a validation, we focus on electric dipole transitions in 4 He and 16 O and compare moments of the response function distribution to the results of an equivalent static framework, finding negligible discrepancies. We investigate how proton and neutron densities evolve in time, and we see the traditional picture of soft and giant dipole resonances as collective oscillations of protons and neutrons emerging from our calculations in 16 O and 24 O. Furthermore, this method also allows us to investigate the behavior of the nucleus in the presence of a strong electric field. In that regime, the behavior of the system becomes chaotic. Qualitatively, the spectral information obtained in this limit is in line with previous time-dependent mean-field results.

Ab initio calculations↗