The atomic orbitals of the topological atom

The effective atomic orbitals have been realized in the framework of Bader’s atoms in molecules theory for a general wavefunction. This formalism can be used to retrieve from any type of calculation a proper set of orthonormalized numerical atomic orbitals, with occupation numbers that sum up to the respective Quantum Theory of Atoms in Molecules (QTAIM) atomic populations. Experience shows that only a limited number of effective atomic orbitals exhibit significant occupation numbers. These correspond to atomic hybrids that closely resemble the core and valence shells of the atom. The occupation numbers of the remaining effective orbitals are almost negligible, except for atoms with hypervalent character. In addition, the molecular orbitals of a calculation can be exactly expressed as a linear combination of this orthonormalized set of numerical atomic orbitals, and the Mulliken population analysis carried out on this basis set exactly reproduces the original QTAIM atomic populations of the atoms. Approximate expansion of the molecular orbitals over a much reduced set of orthogonal atomic basis functions can also be accomplished to a very good accuracy with a singular value decomposition procedure

BiFeO3/La0.7Sr0.3MnO3 heterostructures deposited on Spark Plasma Sintered LaAlO3 Substrates

Multiferroic BiFeO3 (BFO) / La0.7Sr0.3MnO3 heterostructured thin films were grown by pulsed laser deposition on polished spark plasma sintered LaAlO3 (LAO) polycrystalline substrates. Both polycrystalline LAO substrates and BFO films were locally characterized using electron backscattering diffraction (EBSD), which confirmed the high-quality local epitaxial growth on each substrate grain. Piezoforce microscopy was used to image and switch the piezo-domains, and the results are consistent with the relative orientation of the ferroelectric variants with the surface normal. This high-throughput synthesis process opens the routes towards wide survey of electronic properties as a function of crystalline orientation in complex oxide thin film synthesis.Comment: 10 pages, 4 figures, Submitted to Applied Physics Letter

The electron-phonon coupling strength at metal surfaces directly determined from the Helium atom scattering Debye-Waller factor

A new quantum-theoretical derivation of the elastic and inelastic scattering probability of He atoms from a metal surface, where the energy and momentum exchange with the phonon gas can only occur through the mediation of the surface free-electron density, shows that the Debye-Waller exponent is directly proportional to the electron-phonon mass coupling constant $\lambda$. The comparison between the values of $\lambda$ extracted from existing data on the Debye-Waller factor for various metal surfaces and the $\lambda$ values known from literature indicates a substantial agreement, which opens the possibility of directly extracting the electron-phonon coupling strength in quasi-2D conducting systems from the temperature or incident energy dependence of the elastic Helium atom scattering intensities.Comment: 14 pages, 2 figures, 1 tabl

Multiple Sources toward the High-mass Young Star S140 IRS1

S140 IRS1 is a remarkable source where the radio source at the center of the main bipolar molecular outflow in the region is elongated perpendicular to the axis of the outflow, an orientation opposite to that expected if the radio source is a thermal jet exciting the outflow. We present results of 1.3 cm continuum and H2O maser emission observations made with the VLA in its A configuration toward this region. In addition, we also present results of continuum observations at 7 mm and re-analyse observations at 2, 3.5 and 6 cm (previously published). IRS 1A is detected at all wavelengths, showing an elongated structure. Three water maser spots are detected along the major axis of the radio source IRS 1A. We have also detected a new continuum source at 3.5 cm (IRS 1C) located ~0.6'' northeast of IRS 1A. The presence of these two YSOs (IRS 1A and 1C) could explain the existence of the two bipolar molecular outflows observed in the region. In addition, we have also detected three continuum clumps (IRS 1B, 1D and 1E) located along the major axis of IRS 1A. We discuss two possible models to explain the nature of IRS 1A: a thermal jet and an equatorial wind.Comment: 17 pages, 4 figures, to be published in A

Gold-catalyzed 1, 3-Thiazine formation and uncommon tautomer isolation

This work represents the first example of a gold-catalyzed formation of 1, 3-thiazine/1, 3-thiazinane by means of a catalytic approach and further uncommon isolation of the two tautomers. The developed protocol gives rise to a broad scope of 1, 3-thiazine derivatives with excellent yields in short reaction times. Interestingly, different isomers could be obtained depending on the state of the compound, and in the crystal state the 1, 3-thiazinane isomer is obtained, while in solution the 1, 3-thiazine is the unique isomer. This work represents an interesting approach for the synthesis of potential biologically relevant molecules and a crucial precedent in tautomerism isolation and characterization. © 2022 American Chemical Society. All rights reserved

Hydrodynamic View of Wave-Packet Interference: Quantum Caves

Wave-packet interference is investigated within the complex quantum Hamilton-Jacobi formalism using a hydrodynamic description. Quantum interference leads to the formation of the topological structure of quantum caves in space-time Argand plots. These caves consist of the vortical and stagnation tubes originating from the isosurfaces of the amplitude of the wave function and its first derivative. Complex quantum trajectories display counterclockwise helical wrapping around the stagnation tubes and hyperbolic deflection near the vortical tubes. The string of alternating stagnation and vortical tubes is sufficient to generate divergent trajectories. Moreover, the average wrapping time for trajectories and the rotational rate of the nodal line in the complex plane can be used to define the lifetime for interference features.Comment: 4 pages, 3 figures (major revisions with respect to the previous version have been carried out