The quadrupole moment of the 11(-) isomer in 196Pb has been measured by the level mixing spectroscopy method. This state has a pi(3s(-2)(1/2)1h(9/2)1i(13/2))11(-) configuration which is involved in most of the shears band heads in the Pb region. The first directly measured value of Q(s)(11(-)) = (-)3.41(66) b, coupled to the previously known quadrupole moment of the nu(1i(-2)(13/2))12(+) isomer allows us to estimate the quadrupole moment of the 16(-) shears band head as Q(s)(16(-)) = -0.32(10) b. The experimental values are compared to tilted axis cranking calculations, giving insight into the validity of the additivity approach to couple quadrupole moments and on the amount of deformation in the shears bands.
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http://dx.doi.org/10.1103/PhysRevLett.88.102502 | DOI Listing |
ACS Omega
December 2024
Faculty of Health Science, University of Ss. Cyril and Methodius, 91701 Trnava, Slovakia.
A hybrid B3LYP version of the Density Functional Theory was applied in full geometry optimization followed by vibrational analysis of mustard-type molecules acting as antiblood cancer agents: melphalan and bendamustine. All calculations were performed with water as a solvent. In addition to the ground-state properties (dipole moment, quadrupole moment, dipole polarizability, solvated surface and volume, zero-point vibration energy, total entropic term), properties that characterize adiabatic redox processes (ionization energy, electron affinity, molecular electronegativity, chemical hardness, electrophilicity index) together with the absolute oxidation and reduction potentials were evaluated.
View Article and Find Full Text PDFJ 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
December 2024
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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