We report the first comprehensive calculations of 2(+) excitations with a microscopic theory applicable to over 90% of the known nuclei. The theory uses a quantal collective Hamiltonian in five dimensions. The only parameters in theory are those of the finite-range, density-dependent Gogny D1S interaction. The following properties of the lowest 2(+) excitations are calculated: excitation energy, reduced transition probability, and spectroscopic quadrupole moment. We find that the theory is very reliable to classify the nuclei by shape. For deformed nuclei, average excitation energies and transition quadrupole moments are within 5% of the experimental values, and the dispersion about the averages are roughly 20% and 10%, respectively. Including all nuclei in the performance evaluation, the average transition quadrupole moment is 11% too high and the average energy is 13% too high.
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http://dx.doi.org/10.1103/PhysRevLett.99.032502 | DOI Listing |
J Chem Phys
January 2025
Jožef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia.
Ab initio calculations of electric field gradients (EFGs) in molecular crystals have advanced significantly due to the gauge including projector augmented wave (GIPAW) formalism, which accounts for the infinite periodicity in crystals. However, theoretical accuracies still lag behind experimental ones, making it challenging to distinguish experimentally distinguishable similar structures, a deficiency largely attributed to the limitation of GIPAW codes to generalized gradient approximation (GGA) density functional theory (DFT) functionals. In this study, we investigate whether hybrid DFT functionals can enhance the EFG calculation accuracy and the associated geometry optimization.
View Article and Find Full Text PDFACS Omega
December 2024
Faculty of Health Science, University of Ss. Cyril and Methodius, 91701 Trnava, Slovakia.
J Chem Theory Comput
January 2025
Department of Physics, Clarendon Laboratory, University of Oxford, Oxford OX1 3PU, U.K.
Mechanisms of anion permeation within ion channels and nanopores remain poorly understood. Recent cryo-electron microscopy structures of the human bestrophin 1 Cl channel (hBest1) provide an opportunity to evaluate ion interactions predicted by molecular dynamics (MD) simulations against experimental observations. Here, we implement the fully polarizable force field AMOEBA in MD simulations on different conformations of hBest1.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.
Aromatic organometallic complexes, such as ferrocene and the "inverse sandwich complex" [NaCp], are stabilized via charge-transfer (C-T) interactions and cation-π interactions (i.e., charge-induced dipole and charge-quadrupole interactions).
View Article and Find Full Text PDFJ Chem Theory Comput
December 2024
Institute of Organic Chemistry and Biochemistry, p.r.i., Czech Academy of Sciences, Flemingovo nám. 2 Prague 6, Praha 166 10, Czechia.
The prospect of constructing global electric quadrupole moment functions (EQMFs) of diatomic molecules by morphing their theoretical approximants within the framework of the reduced radial curve (RRC) approach is explored by performing model calculations for the ground electronic states of H and HF. The reduced quadrupole moment curves probed, constructed for a set of differently accurate theoretical EQMFs, coincide with their best many-parameter analytic counterparts so closely that they can be used as their accurate few-parameter representations. No other such functional representation is available in the literature.
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