Simple Estimates for Eutectic Behavior

A simple formula is derived for the eutectic point of an A-B system in terms of the monomer melting points and melting enthalpies. This estimate is tested on several non-ionic or ionic systems, with or without common ions, including choline chloride/urea mixtures. The results are compared with the Schroder-van Laar equation.Peer reviewe

Closed-shell interaction in silver and gold chlorides

Hartree-Fock and coupled-cluster calculations have been performed for cubic AgCl and for AuCl having a cubic or the observed structure with space group I4_1/amd. Cohesive energies and lattice constants are in excellent agreement with experiment for AgCl; for AuCl we find good agreement, and the experimental structure is correctly predicted to be lower in energy than the cubic one. Electron-correlation effects on lattice constants are very large, of up to 0.8 \AA for cubic AuCl. We especially discuss the strength of the closed-shell interactions, and for the first time a quantitative analysis of the so-called "aurophilic" Au(I)-Au(I) interaction is presented in solids.Comment: accepted by J. Chem. Phy

Saturnen-liknande Th@Au6 D6h: Ringströmmar visar på Au-Au -bindningar runt guldringen

The electronic structure and stability of M '@M-n systems is considered using DFT. The metal atom M ' is a rare earth, actinide, or a d transition metal, and M is a coinage (Group 11) metal. The sigma aromaticity along the M-n ring is emphasized. As a further indicator for it, the magnetically induced currents along the ring are studied, and found to be considerably larger than the aromatic pi currents in benzene. A name saturnenes is suggested for these atom-inside-ring systems. Attention is also called for the known analogous stick-inside-ring systems.Peer reviewe

Is the chemistry of lawrencium peculiar?

It is explicitly verified that the atomic 7p(1) ground-state configuration of Lr originates from relativistic effects. Without relativity one has 6d(1). All three ionization potentials IP1-3 of Lr resemble those of Lu. Simple model studies on mono-and trihydrides, monocarbonyls or trichlorides suggest no major chemical differences between Lr and the lanthanides.Peer reviewe

Unbridged Au(II)-Au(II) bonds are theoretically allowed

Peer reviewe

Is the Periodic Table all right ("PT OK")?

The history of the Periodic Table and its predecessors spans almost 200 years. The present IUPAC PT for Z = 1-118 is still adequate. The remarkable measurement for the Lr atom does not change the chemistry. The extensions up to Z = 172 are discussed and compared. New data for ions are presented. The "Madelung rule" is found to be surprisingly good even in that range

Marie Curien elämä

Susan Quinn: Marie Curie. Elämä. Terra Cognita 2001, suom. Kimmo Pietiläinen, 534 s

Year-2017 nuclear quadrupole moments

A year-2017' set of nuclear quadrupole moments, Q, is presented. Compared to the previous, year-2008' set, a major revision of the value, or an improvement of the accuracy is reported for H-2(1), Ar-37, 39(18), K-39, 40, 41(19), Zn-67(30), Cd-48, In-49, Sn-50 (Mossbauer state), Sb-51, Fr-87 and Th-90. Slight improvements or valuable reconfirmations exist for Be-4, C-6, S-16, Cl-17, As-33, Br-35, I-53, Xe-54, Ba-56, La-57 and Hf-72. [GRAPHICS]Peer reviewe

The periodic table and the physics that drives it

As the International Year of the Periodic Table came to an end in 2019, the authors reflect on the chemistry and physics that drive the periodic table of the elements. This includes aspects of periodic trends, relativistic electronic-structure theory, nuclear-structure theory and the astrophysical origin of the elements. Mendeleev's introduction of the periodic table of elements is one of the most important milestones in the history of chemistry, as it brought order into the known chemical and physical behaviour of the elements. The periodic table can be seen as parallel to the Standard Model in particle physics, in which the elementary particles known today can be ordered according to their intrinsic properties. The underlying fundamental theory to describe the interactions between particles comes from quantum theory or, more specifically, from quantum field theory and its inherent symmetries. In the periodic table, the elements are placed into a certain period and group based on electronic configurations that originate from the Pauli and Aufbau principles for the electrons surrounding a positively charged nucleus. This order enables us to approximately predict the chemical and physical properties of elements. Apparent anomalies can arise from relativistic effects, partial-screening phenomena (of type lanthanide contraction) and the compact size of the first shell of everyl-value. Further, ambiguities in electron configurations and the breakdown of assigning a dominant configuration, owing to configuration mixing and dense spectra for the heaviest elements in the periodic table. For the short-lived transactinides, the nuclear stability becomes an important factor in chemical studies. Nuclear stability, decay rates, spectra and reaction cross sections are also important for predicting the astrophysical origin of the elements, including the production of the heavy elements beyond iron in supernova explosions or neutron-star mergers. In this Perspective, we critically analyse the periodic table of elements and the current status of theoretical predictions and origins for the heaviest elements, which combine both quantum chemistry and physics.Peer reviewe

Relativity and the lead-acid battery

The energies of the solid reactants in the lead-acid battery are calculated ab initio using two different basis sets at non-relativistic, scalar relativistic, and fully relativistic levels, and using several exchange-correlation potentials. The average calculated standard voltage is 2.13 V, compared with the experimental value of 2.11 V. All calculations agree in that 1.7-1.8 V of this standard voltage arise from relativistic effects, mainly from PbO2 but also from PbSO4