			Home About us Contact

Degenerate States (degenerate + states)

Distribution by Scientific Domains

Chemistry	75%

Selected Abstracts

Multipole moments and polarizability of molecular systems with D3h symmetry in orbitally degenerate states

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 6 2006
I. Ya.
Abstract It was proved, by ab initio studies, that the electronic ground states of the molecules MF3 (MV, Cr, Mn), M3 (MLi, Na, K), and C3H3, with D3h symmetry, have orbital degeneracy. It was shown that in the base functions of these degenerate states, the reduced matrix elements of the in-plane E,-type components of the dipole moment, of the quadrupole moments and of the nontotal symmetric components of the (hyper)polarizability are nonzero. The computed values of the dipole and quadrupole moments of the polarizability and hyperpolarizabilities are comparable to those of the molecular systems of the lower than D3h symmetry. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006 [source]

Electronic structure and transport properties of quantum dots

ANNALEN DER PHYSIK, Issue 5 2004
M. Tews
Abstract The subject of this paper are electronic properties of isolated quantum dots as well as transport properties of quantum dots coupled to two electronic reservoirs. Thereby special focus is put on the effects of Coulomb interaction and possible correlations in the quantum dot states. First, the regime of sequential tunneling to the reservoirs is investigated. It is shown that in case degenerate states participate in transport, the resonance positions in the differential conductance generally depend on temperature and the degree of degeneracy. This effect can be used to directly probe degeneracies in a quantum dot spectrum. A further effect, characteristic for sequential tunneling events, is the complete blocking of individual channels for transport. A generalisation of the well known spin blockade is found for correlated dot states transitions through which are not directly spin-forbidden. In the second part, the electronic structure of spherical quantum dots is calculated. In order to account for correlation effects, the few-particle Schrödinger equation is solved by an exact diagonalization procedure. The calculated electronic structure compares to experimental findings obtained on colloidal semiconductor nanocrystals by Scanning Tunneling Spectroscopy. It is found that the electric field induced by the tunneling tip is gives rise to a Stark effect which can break the spherical symmetry of the electronic ground state density which is in agreement with wave-function mapping experiments. The symmetry breaking depends on the competition between exchange energy and the Stark energy. Moreover, a systematic dependence on particle number is found for the excitation energies of optical transitions which explains recent experimental findings on self-organized quantum dots. In the last part, co-tunneling in the Coulomb blockade regime is studied. For this end the tunneling current is calculated up to the forth order perturbation theory in the tunnel coupling by a real-time Green's function approach for the non-equilibrium case. The differential conductance calculated for a quantum dot containing up to two interacting electrons shows complex signatures of the excitation spectrum which are explained by a combination of co-tunneling and sequential tunneling processes. Thereby the calculations show a peak structure within the Coulomb blockade regime which has also been observed in experiment. [source]

Intermolecular interaction studies of winter flounder antifreeze protein reveal the existence of thermally accessible binding state

BIOPOLYMERS, Issue 2 2004
Dat H. Nguyen
Abstract The physical nature underlying intermolecular interactions between two rod-like winter flounder antifreeze protein (AFP) molecules and their implication for the mechanism of antifreeze function are examined in this work using molecular dynamics simulations, augmented with free energy calculations employing a continuum solvation model. The energetics for different modes of interactions of two AFP molecules is examined in both vacuum and aqueous phases along with the water distribution in the region encapsulated by two antiparallel AFP backbones. The results show that in a vacuum two AFP molecules intrinsically attract each other in the antiparallel fashion, where their complementary charge side chains face each other directly. In the aqueous environment, this attraction is counteracted by both screening and entropic effects. Therefore, two nearly energetically degenerate states, an aggregated state and a dissociated state, result as a new aspect of intermolecular interaction in the paradigm for the mechanism of action of AFP. The relevance of these findings to the mechanism of function of freezing inhibition in the context of our work on Antarctic cod antifreeze glycoprotein (Nguyen et al., Biophysical Journal, 2002, Vol. 82, pp. 2892,2905) is discussed. © 2004 Wiley Periodicals, Inc. Biopolymers, 2004 [source]