Search Results (160)

The “abnormal” properties of ice and liquid water can be explained by a hybrid quantum/classical framework based on objective facts. Internal decoherence due to the low dissociation energy of the H-bond and the strong electric dipole moment lead to a quantum condensate of O atoms dressed with classical oscillators and a degenerate electric field. These classical oscillators are either subject to equipartition in the liquid or enslaved to the field interference in the ice. A set of four observables and the degeneracy entropy explain the heat capacities, temperatures, and latent heats of the quantum phase transition; the super-thermal-insulator state of the ice; the transition between high- and low-density liquids by supercooling; AND the temperature of the liquid’s maximum density. The condensate also describes an aerosol of water droplets. In conclusion, quantum condensates turn out to be an essential part of our everyday environment. Full article

In this work, a comprehensive theoretical investigation is carried out to explore the electronic and spectroscopic properties of selected diatomic molecular ions MgRb⁺ and SrRb⁺. Using high-level ab initio calculations based on a pseudopotential approach, along with large Gaussian basis sets and full valence configuration interaction (FCI), we accurately determine adiabatic potential energy curves, spectroscopic constants, transition dipole moments (TDMs), and permanent electric dipole moments (PDMs). To deepen our understanding of these systems, we calculate radiative lifetimes for vibrational levels in both ground and low-lying excited electronic states. This includes evaluating spontaneous and stimulated emission rates, as well as the effects of blackbody radiation. We also compute Franck–Condon factors and analyze photoassociation processes for both ions. Furthermore, to explore low-energy collisional dynamics, we investigate elastic scattering in the first excited states (2¹Σ⁺) describing the collision between the Ra atom and Mg⁺ or Sr⁺ ions. Our findings provide detailed insights into the theoretical electronic structure of these molecular ions, paving the way for future experimental studies in the field of cold and ultracold molecular ion physics. Full article

In order to explore the essence of the anticoccidiosis of anticoccidial drugs under bioelectric currents, the intermolecular double-proton transfer and conformational transformation of 4-pyridone-3-carboxylic acid were investigated by quantum chemistry calculations (at the M06-2X/6-311++G**, M06-2X/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ levels) and finite temperature string (FTS) under external electric fields. The solvent effect of H₂O on the double-proton transfer was evaluated by the integral equation formalism polarized continuum model. The results indicate that the influences of the external electric fields along the direction of the dipole moment on double-proton transfer are significant. The corresponding products are controlled by the direction of the external electric field. Due to the first-order Stark effect, some good linear relationships form between the changes of the structures, atoms in molecules (AIMs) results, surface electrostatic potentials, barriers of the transition state, and the external electric field strengths. From the gas to solvent phase, the barrier heights increased. The spatial order parameters (ϕ, ψ) of the conformational transformation could be quickly converged through the umbrella sampling and parameter averaging, and thus the free-energy landscape for the conformational transformation was obtained. Under the external electric field, there is competition between the double-proton transfer and conformational transformation. The external electric field greatly affects the cooperativity transfer, while it has little effect on the conformational transformation. This study is helpful in the selection and updating of anticoccidial drugs. Full article

A series of water-soluble molecules based on 8-isopropyl-2-methyl-5-nitroquinoline and 1,10-phenanthroline core were designed by introducing a π-conjugated bridge, vinyl unit –CH=CH–. We present the selective conversion of methyl groups located on the C2 and C9 positions in the constitution of selected quinoline or 1,10-phenanthroline derivatives, respectively, into vinyl (or styryl) products by applying Perkin condensation. The two groups of ligands differ in the presence of one or two arms. The structure of the molecule ((1E,1′E)-(1,10-phenanthroline-2,9-diyl)bis(ethene-2,1-diyl))bis(benzene-4,1,3-triyl) tetraacetate was determined by single-crystal X-ray diffraction measurements. The X-ray, NMR, and DFT computational studies indicate the influence of rotation (rotamers) on the physical properties of studied styryl molecules. The results show that the styryl molecules with the vinyl unit –CH=CH– exhibit significant static and dynamic hyperpolarizabilities. Quantum chemical calculations using density functional theory and B3LYP/6-311++G(d,p) with Grimme’s dispersion correction approach predict the existence and relative stability of different spatial cis(Z)- and trans(E)-conformers of styryl derivatives of quinoline and 1,10-phenanthroline, which exhibit different electronic distribution and conjugation within the molecular skeleton, dipole moments, and steric interactions, leading to variations in their photophysical behavior and various applications. Our studies indicate that the rotation and isomerization of aryl groups can significantly influence the electronic and optical properties of π-conjugated systems, such as vinyl units (–CH=CH–). The rotation of aryl groups around the single bond that connects them to the vinyl unit can lead to changes in the effective π-conjugation between the aryl group and the rest of the π-conjugated system. The rotation and isomerization of aryl groups in π-conjugated systems significantly impact their electronic and optical properties. These changes can modify the efficiency of π-conjugation, affecting charge transfer processes, absorption properties, light emission, and electrical conductivity. In designing optoelectronic materials, such as organic dyes, organic semiconductors, or electrochromic materials, controlling the rotation and isomerization of aryl groups can be crucial for optimizing their functionality. Full article

We studied the quantum control of the classical motion of a two-dimensional exciton by optimizing the time-dependent electric field of a stripe-like gate acting on the exciton and inducing its time-dependent quantum dipole moment. We propose a search method that significantly reduces computational requirements while efficiently identifying optimal control parameters. By leveraging this method, we can precisely manipulate the exciton’s final position and velocity over a specified evolution time. These results can be applied for the control of exciton fluxes and populations, and for spatially resolved light emission in two-dimensional semiconducting structures. Full article

In order to properly describe the gravity interactions, including the mass currents, in gravitomagnetism, we construct four Maxwell-type gravitational equations that are shown to be analogs of the Maxwell equations in electromagnetism. Next, exploiting the Maxwell-type gravitational equations, we explicitly predict the mass magnetic fields for both the isolated system of the spinning Moon orbiting the spinning Earth and that of the Sun and solar system planets orbiting the spinning Sun, whose phenomenological values have not been evaluated in the preceding Newtonian gravity formalisms. In gravitomagnetism, we also phenomenologically investigate the mass magnetic general relativity (GR) forces associated with the mass magnetic fields, finding that they are extremely small but non-vanishing compared to the corresponding mass electric Newtonian forces. Moreover, the directions of the mass magnetic GR forces for the solar system planets, except Venus and Uranus, are shown to be anti-parallel to those of their mass electric Newtonian forces. Next, we investigate the mass magnetic dipole moment related to the B ring of Saturn to evaluate ${\overrightarrow{m}}_M\left(Ring\right)=-1.141\times {10}^4{\mathrm{m}}^3{\mathrm{s}}^{-1}\widehat{\omega }$, with $\widehat{\omega }$ being the unit vector along the axis direction of the spinning B ring. The predicted value of ${\overrightarrow{m}}_M\left(Ring\right)$ is shown to be directly related to the Cassini data on the total mass of the rings of Saturn. Full article

Thermal relics with masses in the GeV to TeV range remain possible candidates for the Universe’s dark matter (DM). These neutral particles are often assumed to have vanishing electric and magnetic dipole moments so that they do not interact with single real photons, but the anapole moment, a static electromagnetic property whose features are akin to that of a classical toroidal solenoid, can still be non-zero, permitting interactions with single virtual photons. In some models, DM predominantly annihilates into charged standard model particles through a p-wave process mediated by the anapole moment. The anapole moment is also responsible for another interaction of interest. If a DM medium were subjected to an electric current, a DM particle whose anapole moment was aligned with the current would have lower energy than the state with an antialigned anapole moment. Given these interactions, if a collection of initially unpolarized DM particles were subjected to an electric current, then the DM medium would become partially polarized, according to the Boltzmann distribution. In such a polarized medium, DM annihilation into photons, a subdominant s-wave process realizable through higher order interactions, would be somewhat suppressed. If the local electric current existed during a time in which the DM begins to drop out of thermal equilibrium with the rest of the Universe, the suppressed annihilation could lead to a small local excess in the relic DM density relative to a current-free region. This mechanism by which the local DM density can be perturbed is novel. Using effective interactions to model a DM particle’s anapole moment and polarizabilities (responsible for s-wave annihilation into two photons), we compute the changes in the DM density produced by long- and short-lived currents around freeze out. If we employ the most stringent constraints on DM annihilation into two photons, we find that long-lived currents can result in a fractional change in the DM density on the order of ${10}^{-17}$ for DM masses around 100 GeV; for short-lived currents, this fractional change in local DM density is on the order of ${10}^{-23}$ for the same DM mass. Full article

In this work, a machine learning technique employing a measurement-driven artificial neural network (ANN) architecture is proposed as a solution to the precise determination of the position and the moment of equivalent electric dipoles for unit characterization. These dipoles are used to match the generated electric field from various sources inside the spacecraft, during space exploration missions. Various methodologies for unit characterization have been proposed in the literature, the most common being the heuristic approaches, least squares variants, method of auxiliary sources, etc. Contrary to the previous time-consuming post-process methodologies, the proposed electric dipole neural network (EDMnet) can offer a real-time characterization of the measured unit (Device Under Test) after a proper training stage, especially as a fast pre-compliance method. The network uses the electric field vector, measured at 14 discrete locations, as input and reports the position and moment of the electric dipole that best matches the measured fields. In this work, various ANN architectures are tested and compared in order to select the optimal EDMnet parameters for accurate source identification. It is shown that the size of the artificial training data affects the performance of the network. The proposed EDMnet can provide accuracy in mm-scale, with respect to dipole positioning, greater than 99% in dipole moment prediction. Full article

The distortions and instability of high-symmetry configurations of polyatomic systems in nondegenerate states are usually ascribed to the pseudo-Jahn–Teller effect (PJTE). The geometries of hypericin, isohypericin, and fringelite D were optimized within various symmetry groups. Group-theoretical treatment and (TD-)DFT calculations were used to identify the corresponding electronic states during the symmetry descent. The symmetry descent paths (up to the stable structures without imaginary vibrations) were determined using the corresponding imaginary vibrations as their kernel subgroups starting from the highest possible symmetry group. The vibronic interaction between the ground and excited electronic states relates to an increasing energy difference of both states during the symmetry decrease. This criterion was used to identify possible PJTE. We have shown that the PJTE in these naturally occurring compounds could explain only the symmetry descent paths C_2v → C₂ and C_2v → C_s in hypericin, and the D_2h → C_2v, D_2h → C_2v → C₂, and D_2h → C_2h ones in fringelite D. The electric dipole moments of hypericin and its analogs were determined prevailingly by the mutual orientations of the hydroxyl groups. The same held for the energies of frontier orbitals in these systems, but their changes during the symmetry descent were less significant. Full article

Based on the thermal phase structure of pure SU(2) quantum Yang–Mills theory, we describe the electron at rest as an extended particle, a droplet of radius $r_0\sim a_0$, where $a_0$ is the Bohr radius. This droplet is of vanishing pressure and traps a monopole within its bulk at a temperature of $T_c=7.95$ keV. The monopole is in the Bogomolny–Prasad–Sommerfield (BPS) limit. It is interpreted in an electric–magnetically dual way. Utilizing a spherical mirror-charge construction, we approximate the droplet’s charge at a value of the electromagnetic fine-structure constant $\alpha$ of ${\alpha }^{-1}\sim 134$ for soft external probes. It is shown that the droplet does not exhibit an electric dipole or quadrupole moment due to averages of its far-field electric potential over monopole positions. We also calculate the mixing angle ${\theta }_{\mathrm{W}}\sim 30°$, which belongs to deconfining phases of two SU(2) gauge theories of very distinct Yang–Mills scales (${\Lambda }_{\mathrm{e}}=3.6$ keV and ${\Lambda }_{\mathrm{CMB}}\sim {10}^{-4}$ eV). Here, the condition that the droplet’s bulk thermodynamics is stable determines the value of ${\theta }_W$. The core radius of the monopole, whose inverse equals the droplet’s mass in natural units, is about 1% of $r_0$. Full article

Porphyrin complexes are of great importance due to their possible applications as sensors, solar cells and photocatalysts, as well as their ability to bind additional ligands. A valuable source of knowledge on their nature is their electric properties, which can be evaluated employing density functional theory (DFT) methods, supporting the experimental research. The present work aims at the application of small property-oriented basis sets in calculation of electric properties in transition metals, their oxides and test coordination complexes. Firstly, the existing polarized ZPol basis set for the first-row transition metals is modified in order to improve atomic polarizability results. For this purpose, optimization of the f-type polarization function exponent is carried out with respect to the value of average atomic polarizability of investigated metals. Next, both the original and the modified basis sets are employed in finite field CCSD(T) calculation of transition metal oxides’ dipole moments, as well as DFT calculation of polarizabilities in porphyrin–zinc and porphyrin–zinc–thiazole complexes. The obtained results show that the ZPol and ZPol-A basis sets can be successfully employed in the calculation of linear electric properties in large systems. The optimization procedure used in the present work can be employed for other source basis sets and elements, leading to new efficient polarized basis sets. Full article

Barium monofluoride (BaF) is a polar molecule of interest in measurements of the electron electric dipole moment. For this purpose, efforts are underway to investigate this molecule embedded within cryogenic matrices, e.g., in solid Ne. For a theoretical understanding of the electronic structure of such an embedded molecule, the need arises for efficient methods which are accurate but also able to handle a number of atoms which surround the molecule. The calculation for gas-phase BaF can be reduced to involve only outer electrons by representing the inner core of Ba with a pseudopotential, while carrying out a non-relativistic calculation with an appropriate basis set. Thus, the method is effectively at a scalar-relativistic level. In this work, we demonstrate to which extent this can be achieved using coupled-cluster methods to deal with electron correlation. As a test case, the SrF($X^2{\Sigma }^{+}\to B^2{\Sigma }^{+}$) transition is investigated, and excellent accuracy is obtained with the EOM-CC3 method. For the BaF($X^2{\Sigma }^{+}\to {A^{\prime }}^2\Delta$, $X^2{\Sigma }^{+}\to A^2\Pi$, $X^2{\Sigma }^{+}\to B^2{\Sigma }^{+}$) transitions, various coupled-cluster approaches are compared with very good agreement for EOM-CC3 with experimentally derived spectroscopic parameters, at the level of tens of ${\mathrm{cm}}^{-1}$. An exception is the excitation to the ${A^{\prime }}^2\Delta$ state, for which the energy is overestimated by $230{\mathrm{cm}}^{-1}$. The poor convergence behavior for this particular state is demonstrated by providing results from calculations with basis sets of n = 3, 4, 5)-zeta quality. The calculated excitation energy for the $B^2{\Sigma }^{+}$ state agrees better with a deperturbation analysis than with the effective spectroscopic value, with a difference of $120{\mathrm{cm}}^{-1}$. Full article

Polyurethane (PU) materials are extensively utilized in power equipment. This paper introduces a comprehensive evaluation method that combines electromagnetics and computational chemistry based on the Density Functional Theory (DFT) to elucidate the impact of external electric fields on the molecular structure of PU during electrical contact. The study focuses on the microstructural and molecular energy changes in the hard (HS) and soft (SS) segments of PU under the influence of an electric field of uniform intensity. Findings indicate that the total energy of HS molecules decreases markedly as the electric field intensity increases, accompanied by a significant rise in both the dipole moment and polarizability. Conversely, the total energy and polarizability of the SS molecules decrease, while the dipole moment experiences a slight increase. Under the influence of a strong electric field, HS molecules tend to stretch towards the extremities of the main chain, leading to structural instability and the cleavage of hydroxyl O-H bonds. Meanwhile, the carbon chain of the SS molecules twists towards the center under the electric field, with no chemical bond rupture observed. At an electric field intensity of 8.227 V/nm, the HOMO-LUMO gap of the HS molecule narrows sharply, signifying a rapid decline in the molecular structure stability, corroborated by infrared spectroscopy analysis. These findings offer theoretical insights and guidance for the modification of PU materials in power equipment applications. Full article

This study investigates the immobilization of cyanobacterial photosystem I (PSI) from Synechocystis sp. PCC 6803 onto fluorine-doped tin oxide (FTO) conducting glass plates to create photoelectrodes for biohybrid solar cells. The fabrication of these PSI–FTO photoelectrodes is based on two immobilization processes: rapid electrodeposition driven by an external electric field and slower adsorption during solvent evaporation, both influenced by gravitational sedimentation. Deposition and performance of photoelectrodes was investigated by UV–Vis absorption spectroscopy and photocurrent measurements. We investigated the efficiency of PSI immobilization under varying conditions, including solution pH, applied electric field intensity and duration, and electrode polarization, with the goals to control (1) the direction of migration and (2) the orientation of the PSI particles on the substrate surface. Variation in the pH value of the PSI solution alters the surface charge distribution, affecting the net charge and the electric dipole moment of these proteins. Results showed PSI migration to the positively charged electrode at pH 6, 7, and 8, and to the negatively charged electrode at pH 4.4 and 5, suggesting an isoelectric point of PSI between 5 and 6. At acidic pH, the electrophoretic migration was largely hindered by protein aggregation. Notably, photocurrent generation was consistently cathodic and correlated with PSI layer thickness, and no conclusions can be drawn on the orientation of the immobilized proteins. Overall, these findings suggest mediated electron transfer from FTO to PSI by the used electrolyte containing 10 mM sodium ascorbate and 200 μM dichlorophenolindophenol. Full article

The effect of the external electric field on the ground-state tautomerism in 8-(benzo[d]thiazol-2-yl)quinolin-7-ol has been studied by using density functional theory. The compound exists as an enol tautomer (off state) and under the influence of the external electric field a long-range intramolecular proton transfer can occur, placing the tautomeric proton at the quinolyl nitrogen atom (on state). This is a result of the much higher dipole moment of the end keto tautomer and indicates that the external electric field can be used to mimic the implicit solvent effect in tautomeric systems. In the excited state, the further stabilization of the most polar on state leads to a situation when the excited-state intramolecular proton transfer becomes impossible, limiting the intramolecular rotation to the conical intersection region. Full article