The resonance Raman excitation profiles and depolarization dispersions for totally symmetric vibrations are studied under the energy region corresponding to an excitation of two low-energy states of 4-nitro-4'-diethylaminoazobenzene dye. Ιn a contrast to the earlier analysis of this dye we assume that the low-energy states of the molecule studied have different polarizations. It results in the ...

A new model for calculating nuclear level densities is investigated. The single-nucleon spectra are calculated in a relativistic mean-field model with energy-dependent effective mass, which yields a realistic density of single-particle states at the Fermi energy. These microscopic single-nucleon states are used in a fast combinatorial algorithm for calculating the non-collective excitations of ...

A model for quantum tunnelling of a cluster comprising A identical particles, coupled by oscillator-type potential, through shortrange repulsive potential barriers is introduced for the first time in the new symmetrized-coordinate representation and studied within the swave approximation. The symbolic-numerical algorithms for calculating the effective potentials of the close-coupling equations ...

A new strategy of using complex absorbing potentials (CAPs) within electronic structure calculations of metastable electronic states, which are ubiquitous in chemistry and physics, is presented. The stumbling block in numerical applications of CAPs is the necessity to optimize the CAP strength for each system, state, and one-electron basis set, while there is no clear metric to assess the quali...

A recent experiment showed that significant population transfer for a ∼10 photon resonance could be obtained with a relatively small chirp in the light field. The system investigated was the microwave transition between Rydberg states in Li from n = 72, = 1 to n ∼ 82. This is a multiphoton resonance in a one-electron system. We present quantum calculations using a model one-dimensional system a...

We have investigated the physisorption states of H2 on Ag(111) surfaces. To clarify the accurate adsorption properties of H2 on Ag(111), we performed first-principles calculations based on spin-polarized density functional theory (DFT) with the semiempirical DFT-D2 method and the newly-developed exchange functional with the non-local correlation functional vdW-DF2 (rev-vdW-DF2). We constructed ...

Clonidine has two aromatic rings in which halogens are attached to one ring in this study, both in drug state and in fullerene nanostructure, and by changing the type of halogen at the * HF / 6-31G level and in The gas phase was first optimized and then the NBO calculations were performed. The results obtained in N61, N63 and N5, N3 indicate the highest rhizanese energy and load transfer that, ...

The conduction electron density of states nearby a single magnetic impurity, as measured recently by scanning tunneling microscopy (STM), is calculated. It is shown that the Kondo effect induces a narrow Fano resonance as an intrinsic feature in the conduction electron density of states. The line shape varies with the distance between STM tip and impurity, in qualitative agreement with experime...

We study the low-energy 3/2 and 1/2 states of 5He and 5Li in a microscopic cluster model. The scattering phase shifts of Bond (α + n) and of Schwandt (α + p), respectively, are reproduced well. We determine the resonance parameters by localizing the poles of the analytically continued S-matrix at complex energies. Our results are in conflict with conventional R-matrix resonance parameters, but ...

Resonance Raman studies on single wall carbon nanotubes (SWNTs) show that resonance with cross polarized light, i.e., with the E(mu,mu+/-1) van Hove singularities in the joint density of states needs to be taken into account when analyzing the Raman and optical absorption spectra from isolated SWNTs. This study is performed by analyzing the polarization, laser energy, and diameter dependence of...