相关论文: Electron Attachment to Wobble Base Pairs
We develop the theory for shallow-core to valence excitations when the multiplet spread is larger than the core-hole attraction, e.g., if the core and valence orbitals have the same principal quantum number. This results in a cross-over…
We analyze a mechanism of coupling of high- and low-$K$ bands in terms of a dynamical treatment for nuclear rotations, i.e.,wobbling motion. The wobbling states are produced through the generator coordinate method after angular momentum…
We consider free electrons in rectangular quantum dots, with either hard wall boundary conditions or anharmonic confinement. In both cases, due to finite size effects, a homogeneous electric field applied along one of the rectangular axis…
We analyze the effects of electron-electron and electron-phonon interactions in the dynamics of a system of two or three electrons that can be trapped to a localized state and detrapped to ab extended band states of a quantum dot using a…
An alternative interpretation of the recently reported low-lying excited bands in $\gamma$-soft odd-mass nuclei as wobbling bands is presented in terms of the interacting boson-fermion model. The model Hamiltonian is determined based on the…
The possibility of electron attachment to the valence $^{3}\Pi$ state of CO is examined using an {\it ab initio} bound-state multireference configuration interaction approach. The resulting resonance has $^{4}\Sigma^{-}$ symmetry; the…
Bound and resonance states of the dipole-bound anion of hydrogen cyanide HCN$^-$ are studied using a non-adiabatic pseudopotential method and the Berggren expansion technique involving bound states, decaying resonant states, and…
We describe a model of electron transfer reactions affected by local binding to the donor or acceptor sites of a particle in equilibrium with the solution. The statistics of fluctuations of the donor-acceptor energy gap caused by…
We explore a novel coupling mechanism of electrons with the transverse optical (TO) phonon branch in a regime when the TO mode becomes highly anharmonic and drives the ferroelectric phase transition. We show that this anharmonicity, which…
A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…
Structural phase transitions are accompanied by a movement of one nucleus (or a few) in the crystallographic unit cell. If the nucleus movement is continuous, a second order phase transition without latent heat results, whereas an abrupt…
The strong mixing of many-electron basis states in excited atoms and ions with open $f$ shells results in very large numbers of complex, chaotic eigenstates that cannot be computed to any degree of accuracy. Describing the processes which…
We discuss a hopping model of electrons between idealized molecular sites with local orbital degeneracy and dynamical Jahn-Teller effect, for crystal field environments of sufficiently high symmetry. For the Mott-insulating case (one…
We present a new analysis of the electron capture mechanism in polar molecules, based on von Neumann's theory of self-adjoint extensions. Our analysis suggests that it is theoretically possible for polar molecules to form bound states with…
We show that quantum electromagnetic transitions to high orders are essential to describe the time-dependent path of a nanoscale electron system in a Coulomb blockage regime when coupled to external leads and placed in a three-dimensional…
We study the small-polaron problem of a single electron interacting with the lattice for the Holstein model in the adiabatic limit on a comb lattice, when the electron-phonon interaction acts only on the base sites. The ground state…
It is observed that low-lying transitions of an interstitial hydrogen adatom on a metallic lattice correspond classically to dipoles oscillating at frequencies where band electrons typically have a low electromagnetic absorption. Such…
Based on the reduced density matrix method, we compare two different approaches to calculate the dynamics of the electron transfer in systems with donor, bridge, and acceptor. In the first approach a vibrational substructure is taken into…
Hydrogen bonding interactions between biological chromophores and their surrounding protein and solvent environment significantly affect the photochemical pathways of the chromophore and its biological function. A common first step in the…
The projection-based quantum embedding method is applied to electronically excited states of valence, Rydberg, and charge-transfer character, valence- and core-ionized states, as well as bound and temporary radical anions. We embed…