Adiabatic and diabatic study for all the states dissociating below the ionic limit [i.e., Na (3s, 3p, 4s, 3d, 4p, 5s, 4d,
and 4f) + H (1s)] in 1Σ+ and 3Σ+ symmetries are presented. Adiabatic results are also reported for 1,3Π and 1,3Δ symmetries. Pseudo-potential, operatorial core-valence correlation, and full valence CI approaches combined with an efficient
diabatization procedure are used in these ab initio calculations. Our vibrational-level spacings and spectroscopic constants
are in good agreement with the available experimental data for the low-lying states. Diabatic potentials and dipole moments
are analyzed, revealing the strong imprint of the ionic state in the 1Σ+ adiabatic states. The hydrogen electron affinity correction was taken into account by the use of the efficient diabatization
method. This leads to a better agreement with the available experimental data. Experimental suggestions are also given for
the higher excited states based on their unusual behavior. 相似文献
For a smooth projective irreducible algebraic curve C of odd gonality, the maximal possible dimension of the variety of special linear systems W
dr
(C) is d-3r by a result of M. Coppens et al. Furthermore it is known that if the maximum dimension of W(C) for a curve C of odd gonality is attained then C is of very special type of curves by the recent progress made by G. Martens. The purpose of this paper is to chase an extension of the result of G. Martens; if dim W(C)=d-3r-1 for a curve C of odd gonality for some dg-4 and r1, then C must be either a smooth plane sextic, a pentagonal curve of bounded genus or a smooth plane octic. 相似文献
Phonon anomalies in two intermediate valence compounds (IVC), SmS and Sm0·75Y0·25S have been investigated using breathing shell model (BSM). The BSM includes breathing motion of electron shells of the rare
earth atom due tof−d hybridization. The phonon dispersion curves of IVC, calculated from the present model, agree well with the measured data.
One-phonon density of states calculated from the present model compares well with the Raman spectra. 相似文献
In a recent paper, Mallett found a solution of the Einstein equations in which closed timelike curves (CTC’s) are present in the empty space outside an infinitely long cylinder of light moving in circular paths around an axis. Here we show that, for physically realistic energy densities, the CTC’s occur at distances from the axis greater than the radius of the visible universe by an immense factor. We then show that Mallett’s solution has a curvature singularity on the axis, even in the case where the intensity of the light vanishes. Thus it is not the solution one would get by starting with Minkowski space and establishing a cylinder of light. 相似文献
Understanding the complexation processes between nanoparticles and polyelectrolytes is an essential aspect in many branches of nanotechnology, nanoscience, chemistry, and biology to describe processes such as nanoparticle stabilization/destabilization and dispersion, water treatment, microencapsulation, complexation with biomolecules for example, and evolution of the interface of many natural and synthetic systems. In view of the complexity of such processes, applications are often based on empirical or semiempirical observations rather than on predictions based on theoretical or analytical models. In this study, the complex formation between an isolated weak polyelectrolyte and an oppositely charged nanoparticle is investigated using Monte Carlo simulations with screened Coulomb potentials in the grand canonical ensemble. The roles of the nanoparticle surface charge density , solution pH and ionic concentration Ci are systematically investigated. The phase diagrams of complex conformations are also presented. It is shown that the polyelectrolyte conformation at the surface of the nanoparticle is controlled by the attractive interactions with the nanoparticle but also by the repulsive interactions between the monomers. To bridge the gap with experiments titration curves are calculated. We clearly demonstrate that an oppositely charged nanoparticle can significantly modify the acid/base properties of a weak polyelectrolyte. 相似文献
Let K be a function field with an A-algebra structure. The ring A arises in the definition of the Drinfeld module φ over K. By E(K) we denote K together with the A-module structure induced on it by φ. For any principal prime ideal (a)⊂A, we study the question whether an element x∈E(K) which is an a-fold in E(Kν) for every place ν of K, is an a-fold in E(K). In particular, we study the group
This article concerns an old conjecture due to E. T. Whittaker, aiming to describe the group uniformizing an arbitrary hyperelliptic Riemann surface as an index two subgroup of the monodromy group of an explicit second order linear differential equation with singularities at the values .
Whittaker and collaborators in the thirties, and R. Rankin some twenty years later, were able to prove the conjecture for several families of hyperelliptic surfaces, characterized by the fact that they admit a large group of symmetries. However, general results of the analytic theory of moduli of Riemann surfaces, developed later, imply that Whittaker's conjecture cannot be true in its full generality.
Recently, numerical computations have shown that Whittaker's prediction is incorrect for random surfaces, and in fact it has been conjectured that it only holds for the known cases of surfaces with a large group of automorphisms.
The main goal of this paper is to prove that having many automorphisms is not a necessary condition for a surface to satisfy Whittaker's conjecture.
We report results of investigations concerning the role of representations of
in the theory of genus-two hyperelliptic functions. We discuss the role of these representations in the classical theory as well as introduce a family of new, naturally covariant
functions. 相似文献