Longitudinal and Transverse Electrocaloric Effects in Glycinium Phosphite Ferroelectric

A modified proton ordering model of glycinium phosphite ferroelectric, which involves the piezoelectric coupling of the proton and lattice subsystems, is used for the investigation of the electrocaloric effect. The model also accounts for the dependence of the effective dipole moment on a hydrogen bond on an order parameter, as well as a splitting of parameters of the interaction between pseudospins in the presence of shear stresses. In the two-particle cluster approximation, the influence of longitudinal and transverse electric fields on components of the polarization vector and the dielectric permittivity tensor, as well as on thermal characteristics of the crystal, is calculated. Longitudinal and transverse electrocaloric effects are studied. The calculated electrocaloric temperature change is quite small, about 1K; however, it can change its sign under the influence of a transverse field.

High-Level Rovibrational Calculations on Ketenimine

From an astrochemical point of view ketenimine (CH2CNH) is a complex organic molecule (COM) and therefore likely to be a building block for biologically relevant molecules. Since it has been detected in the star-forming region Sagittarius B2(N), it is of high relevance in this field. Although experimental data are available for certain bands, for some energy ranges such as above 1200 cm−1 reliable data virtually do not exist. In addition, high-level ab initio calculations are neither reported for ketenimine nor for one of its deuterated isotopologues. In this paper, we provide for the first time data from accurate quantum chemical calculations and a thorough analysis of the full rovibrational spectrum. Based on high-level potential energy surfaces obtained from explicitly correlated coupled-cluster calculations including up to 4-mode coupling terms, the (ro)vibrational spectrum of ketenimine has been studied in detail by variational calculations relying on rovibrational configuration interaction (RVCI) theory. Strong Fermi resonances were found for all isotopologues. Rovibrational infrared intensities have been obtained from dipole moment surfaces determined from the distinguishable cluster approximation. A comparison of the spectra of the CH2CNH molecule with experimental data validates our results, but also reveals new insight about the system, which shows very strong Coriolis coupling effects.

Influence of the uniaxial stress $p_2$ and transverse fields $E_1$ and $E_3$ on the phase transitions and thermodynamic characteristics of GPI ferroelectric materials

A modified GPI model that accounts for the piezoelectric coupling between the ordered structural elements and the strains $\varepsilon_j$ has been used for studing of effects arising in GPI ferroelectrics under the action of the uniaxial stress $p_{2}$ and electric fields $E_1$ and $E_3$. The polarization vectors and components of static dielectric permittivity are calcucated in the two-particle cluster approximation for mechanically clamped crystal, and piezoelectric and thermal parameters are also determined. The influence of the simultaneous action of the stress $p_{2}$ and fields $E_1$ and $E_3$ on the phase transition and physical characteristics of GPI crystal has been studied.

RESEARCH OF THE THERMONUCLEAR REACTIONS WITH THE FORMATION OF 7Be NUCLEUS IN THE CLUSTER APPROXIMATION

Research of thermonuclear reactions is a great interest to modern nuclear physics. In this connection, in this work, we investigated one of the main reactions of the pp-cycle within the framework of the cluster model. For calculations, we used one of the methods of the cluster model, namely, the algebraic version of the method of resonating groups in which the studied reaction of scattering of an alpha particle with 3He was disassembled and presented in the form of two interacting clusters. The modified Hasegawa-Nagata potential was also used, which describes the behavior of the nucleon-nucleon interaction. The aim of the research is to identify common patterns in coupled and resonant states. The main theoretical calculation of the studied resonance and coupled states was carried out using a special program "2cl_SpectrPhases.exe". The obtained theoretical results were compared with experimental data.