New model describing interaction between an electromagnetic wave and a molecule

The expediency of refining some basic concepts of the common theory of interaction between an electromagnetic field and a substance using a quasi-classical model for the phenomena of absorption and emission of energy and Raman scattering (RS) is considered. The use of the time-dependent Schrodinger equation for obtaining the transition probability constants is discussed. A new model that describes the intensities of the RS lines and involves the explicit introduction of the perturbation operator for the RS spectrum is proposed. __________ Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 75, No. 3, pp. 309–318, May–June, 2008.     

Multiphoton resonant ionization of hydrogen atom exposed to two-colour laser pulses

This paper studies the multiphoton resonant ionization by two-colour laser pulses in the hydrogen atom by solving the time-dependent Schroedinger equation. By fixing the parameters of fundamental laser field and scanning the frequency of second laser field, it finds that the ionization probability shows several resonance peaks and is also much larger than the linear superposition of probabilities by applying two lasers separately. The enhancement of the ionization happens when the system is resonantly pumped to the excited states by absorbing two or more colour photons non-sequentially.     

Wave Functions for Time-Dependent Dirac Equation under GUP

In this work, the time-dependent Dirac equation is investigated under generalized uncertainty principle(GUP) framework. It is possible to construct the exact solutions of Dirac equation when the time-dependent potentials satisfied the proper conditions. In(1+1) dimensions, the analytical wave functions of the Dirac equation under GUP have been obtained for the two kinds time-dependent potentials.     

新型硫靛染料发色体吸收光谱的理论研究

靛族染料作为一类重要的还原染料,广泛应用于印染及食品等工业领域,同时在太阳能的贮存和利用、信息记录、液晶材料以及医药等方面也有重要应用前景[1-5]。前人的实验和理论研究表明,靛族染料的颜色源于其分子结构中的给电子-受电子基本发色体(参见图式1),给电子基团X(X=NH,O,S     

Freezing limits for Calogero–Moser–Sutherland particle models

One-dimensional interacting particle models of Calogero–Moser–Sutherland type with N particles can be regarded as diffusion processes on suitable subsets of ${\mathbb{R}}^N$ like Weyl chambers and alcoves with second-order differential operators as generators of the transition semigroups, where these operators are singular on the boundaries of the state spaces. The most relevant examples are multivariate Bessel processes and Heckman–Opdam processes in a compact and noncompact setting where in all cases, these processes are related to special functions associated with root systems. More precisely, the transition probabilities can be described with the aid of multivariate Bessel functions, Jack and Heckman–Opdam Jacobi polynomials, and Heckman–Opdam hypergeometric functions, respectively. These models, in particular, form dynamic eigenvalue evolutions of the classical random matrix models like β-Hermite, β- Laguerre, and β-Jacobi, that is, MANOVA, ensembles. In particular, Dyson's Brownian motions and multivariate Jacobi processes are included. In all cases, the processes depend on so-called coupling parameters. We review several freezing limit theorems for these diffusions where, for fixed N, one or several of the coupling parameters tend to ∞. In many cases, the limits will be N-dimensional normal distributions and, in the process case, Gauss processes. However, in some cases, normal distributions on half spaces and distributions related to some other ensembles appear as limits. In all cases, the limits are connected with the zeros of the classical one-dimensional orthogonal polynomials of order N.     

Isoscalar monopole strength in 100Mo: an indicator for static triaxial deformation in the ground state

We perform deformation constraint symmetry-unrestricted three-dimensional time-dependent density functional theory (TDDFT) calculations for the isoscalar monopole (ISM) mode in ¹⁰⁰Mo. Monopole moments are obtained as a function of time using time propagating states based on different deformations. A Fourier transform is then performed on the obtained response functions. The resulting ISM strength functions are compared with experimental data. For the static potential-energy-surface (PES) calculations, the results using the SkM* and UNEDF1 energy-density functionals (EDFs) show spherical ground states and considerable softness in the triaxial deformation. The PES obtained with the SLy4 EDF shows static triaxial deformation. The TDDFT results based on different deformations show that a quadrupole deformation (characterized by \begin{document}$ \beta_2 $\end{document}) value of 0.25–0.30 gives a two-peak structure of the strength functions. Increasing triaxial deformation (characterized by γ) from 0\begin{document}$ ^{\circ} $\end{document} to 30\begin{document}$ ^{\circ} $\end{document} results in the occurrence of an additional peak between the two, making the general shape of the strength functions closer to that of the data. Our microscopic TDDFT analyses suggest that ¹⁰⁰Mo is triaxially deformed in the ground state. The calculated isoscalar \begin{document}$ Q_{20} $\end{document} and \begin{document}$ Q_{22} $\end{document} strength functions show peaks at lower energies. The coupling of these two modes with the ISM mode is the reason for the three-peak/plateau structure in the strengths of ¹⁰⁰Mo.     

FCclasses3: Vibrationally-resolved spectra simulated at the edge of the harmonic approximation

We introduce FCclasses3, a code to carry out vibronic simulations of electronic spectra and nonradiative rates, based on the harmonic approximation. Key new features are: implementation of the full family of vertical and adiabatic harmonic models, vibrational analysis in curvilinear coordinates, extension to several electronic spectroscopies and implementation of time-dependent approaches. The use of curvilinear valence internal coordinates allows the adoption of quadratic model potential energy surfaces (PES) of the initial and final states expanded at arbitrary configurations. Moreover, the implementation of suitable projectors provides a robust framework for defining reduced-dimensionality models by sorting flexible coordinates out of the harmonic subset, so that they can then be treated at anharmonic level, or with mixed quantum classical approaches. A set of tools to facilitate input preparation and output analysis is also provided. We show the program at work in the simulation of different spectra (one and two-photon absorption, emission and resonance Raman) and internal conversion rate of a typical rigid molecule, anthracene. Then, we focus on absorption and emission spectra of a series of flexible polyphenyl molecules, highlighting the relevance of some of the newly implemented features. The code is freely available at http://www.iccom.cnr.it/en/fcclasses/ .