Electron Correlation Effects in Polaron-Pair Recombination in Conjugated Polymers

Within a Su-Schriffer-Heeger model modified to include electron-electron interaction and an external electric field, we investigate the dynamics of oppositely charged polarons in a polymer chain in the presence of both electron-phonon and electron-electron interactions under the influence of an external electric field. We adopt a multi-configurational time-dependent Hartree-Fock method for the time-dependent Schrodinger equation and the Newtonian equation of motion for a lattice. Our results show that the on-site Coulomb interaction is of fundamental importance and favors the recombination between the pairs of polarons, and the yield of excitons depends crucially on the strength of the on-site Coulomb interaction U. Furthermore, the influence of the nearest neighbor interaction V is also discussed.

Effect of Electron Correlation and Breit Interaction on Energies, Oscillator Strengths, and Transition Rates for Low-Lying States of Helium

The transition energies, E1 transitional oscillator strengths of the spin-allowed as well as the spin-forbidden and the corresponding transition rates, and complete M1, E2, M2 forbidden transition rates for 1s^(2), 1s2s, and 1s2p states of He I, are investigated using the multi-configuration Dirac–Hartree–Fock method. In the subsequent relativistic configuration interaction computations, the Breit interaction and the QED effect are considered as perturbation, separately. Our transition energies, oscillator strengths, and transition rates are in good agreement with the experimental and other theoretical results. As a result, the QED effect is not important for helium atoms, however, the effect of the Breit interaction plays a significant role in the transition energies, the oscillator strengths and transition rates.

Theoretical Study of Haloacetonitrile Anions： CH2XCN^- （X=F, Cl）

Haloacetonitrile anions CH2XCN- （X=F, Cl） were studied by HF-SCF, Becke3-LYP, and MP2 methods together with the Dunning＇s basis set aug-cc-PVTZ. The vertical electron attachments to the neutral are endothermic. The geometrically optimized CH2FCN^- is mainly a valence-bounded anion and CH2FCN→CH2CN＋F^- is a nonadiabatic dissociation. This theoretical study in good agreement with the experimental results shows that the Becke3-LYP method is reasonable in describing the electronic structures of anions and dissociative attachment dynamics, while significant differences between MP2 and Becke3-LYP results are shown for the dissociation potential curves of CH2ClCN→CH2CN＋Cl^-.

Experimental and calculated momentum densities for the complete valence orbitals of the antimicrobial agent diacetyl

The first electronic structural study of the complete valence shell binding energy spectra of the antimicrobial agent diacetyl, encompassing both the outer and inner valence regions, is reported. The binding energy spectra as well as the individual orbital momentum profiles have been measured by using a high resolution （e, 2e） electron momentum spectrometer （EMS） at an impact energy of 1200eV plus the binding energy, and using symmetric noncoplanar kinematics. The experimental orbital electron momentum profiles are compared with self-consistent field （SCF） theoretical profiles calculated using the Hartree-Fock approximation and Density Functional theory predictions in the target Kohn-Sham approximation which includes some treatment of correlation via the exchange and correlation potentials with a range of basis sets. The pole strengths of the main ionization peaks from the inner valence orbitals are estimated.

Magnetic-field-induced electronic instability of Weyl-like fermions in compressed black phosphorus

Revealing the role of Coulomb interaction in topological semimetals with Dirac/Weyl-like band dispersion shapes a new frontier in condensed matter physics.Topological node-line semimetals(TNLSMs),anticipated as a fertile ground for exploring electronic correlation effects due to the anisotropy associated with their node-line structure,have recently attracted considerable attention.In this study,we report an experimental observation for correlation effects in TNLSMs realized by black phosphorus(BP)under hydrostatic pressure.By performing a combination of nuclear magnetic resonance measurements and band calculations on compressed BP,a magnetic-field-induced electronic instability of Weyl-like fermions is identified under an external magnetic field parallel to the so-called nodal ring in the reciprocal space.Anomalous spin fluctuations serving as the fingerprint of electronic instability are observed at low temperatures,and they are observed to maximize at approximately 1.0 GPa.This study presents compressed BP as a realistic material platform for exploring the rich physics in strongly coupled Weyl-like fermions.

Ab Initio and Density Functional Study on the First Hyperpo-larizabilities of Squaric Acid Homologues

The first hyperpolarizabilities of four squaric acid homologues: squaric acid, 1, 2-dithiosquaric acid, 1, 2-diselenosquaric acid and 1,2-ditellurosquaric acid have been calculated using ab initio and DFT methods. The effects of equilibrium geometries. basis set and electron correlation on the first hyperpolarizabilities of these molecules were investigated. The frequency dispersion effect and solvent effect, which are essential to get reliable outputs in comparison to the experimental results, have also been explored. On the basis of these investigations, it is worthy to point out that the heavy atom effect takes effect for these squaric acid homologues.

The atomic structure and the properties of Ununbium (Z=112) and Mercury (Z=80)

A super heavy element Uub (z = 112) has been studied theoretically in conjunction with rela-tivistic effects and the effects of electron correlations.The atomic structure and the oscillator strengths of low-lying levels have been calculated,and the ground states have also been determined for the singly and doubly charged ions. The influence of relativity and correlation effects to the atomic properties of such a super heavy element has been investigated in detail. The results have been compared with the properties of an element Hg. Two energy levels at wave numbers 64470 and 94392 are suggested to be of good candidates for experimental observations.

La_(2)Rh_(3+δ)Sb_(4):a new ternary superconducting rhodium-antimonide

Rhodium-containing compounds offer a fertile playground to explore novel materials with superconductivity(SC)and other fantastic electronic correlation effects.A new ternary rhodium-antimonide La_(2)Rh_(3)+δSb_(4)(δ≈1/8)has been synthesized by a Bi-flux method.It crystallizes in the orthorhombic La_(2)Rh_(3+δ)Sb_(4)-like structure,with the space group Pnma(No.62).The crystalline structure appears as stacking the two-dimensional RhSb_(4)-and RhSb_(5)-polyhedra networks along b axis,and the La atoms embed in the cavities of these networks.Band structure calculations confirm it as a multi-band metal with a van-Hove singularity like feature at the Fermi level,whose density of states are mainly of Rh-4d and Sb-5p characters.The calculations also imply that the redundant Rh acts as charge dopant.SC is observed in this material with onset transition at Ton c≈0.8 K.Ultra-low temperature magnetic susceptibility and specific heat measurements suggest that it is an s-wave type-II superconductor.Our work may also imply that the broad Ln_(2)Tm_(3+δ)Sb_(4)(Ln=rare earth,Tm=Rh,Ir)family may host new material bases where new superconductors,quantum magnetism and other electronic correlation effects could be found.