Equilibrium structure in the presence of internal rotation: A case study of cis-methyl formate

The Born-Oppenheimer (BO) equilibrium molecular structure () of cis-methyl formate has been determined at the CCSD(T) level of electronic structure theory using Gaussian basis sets of at least quadruple-ζ quality and a core correlation correction. The quadratic, cubic and semi-diagonal quartic force field in normal coordinates has also been computed at the MP2 level employing a basis set of triple-ζ quality. A semi-experimental equilibrium structure () has been derived from experimental ground-state rotational constants and the lowest-order rovibrational interaction parameters calculated from the ab initio cubic force field. To determine structures, it is important to start from accurate ground-state rotational constants. Different spectroscopic methods, applicable in the presence of internal rotation and used in the literature to obtain “unperturbed” rotational constants from the analysis and fitting of the spectrum, are reviewed and compared. They are shown to be compatible though their precision may be different. The and structures are in good agreement showing that, in the particular case of cis-methyl formate, the methyl torsion can still be treated as a small-amplitude vibration. The best equilibrium structure obtained for cis-methyl formate is: r(C_m-O) = 1.434 Å, r(O-C_c) = 1.335 Å, r(C_m-H_s) = 1.083 Å, r(C_m-H_a) = 1.087 Å, r(C_c-H) = 1.093 Å, r(CO) = 1.201 Å, ∠(COC) = 114.4°, ∠(CCH_s) = 105.6°, ∠(CCH_a) = 110.2°, ∠(OCH) = 109.6°, ∠(OCO) = 125.5°, and τ(H_aCOC) = 60.3°. The accuracy is believed to be about 0.001 Å for the bond lengths and 0.1° for the angles.     

Effects of electron levels broadening and electron temperature in tunnel structures based on metal nanoclusters

We study the influence of energy levels broadening and electron subsystem overheating in island electrode (cluster) on current-voltage characteristics of three-electrode structure. A calculation scheme for broadening effect in one-dimensional case is suggested. Estimation of broadening is performed for electron levels in disc-like and spherical gold clusters. Within the two-temperature model of metallic cluster and by using a size dependence of the Debye frequency the effective electron temperature as a function of bias voltage is found approximately. For helium temperature of ion subsystem, the heating temperature of electrons in a quantum disc is almost one order of magnitude higher than that in a sphere; it achieves thousands of Kelvin. We suggest that the effects of broadening and electron overheating are responsible for the smoothing of current-voltage curves, which is observed experimentally at low temperatures in structures based on clusters consisting of accountable number of atoms. However, a role of the broadening is much more significant.     

求解均衡问题的内部束方法

结合logarithmic二次函数和Lemar6chal和Wolfe(1975)提出的束方法,本文提出了一个求解非光滑均衡问题的束方法.一方面,我们算法推广了Nguyen等在文[1]中的束方法,并且保证了算法生成的序列在集合的内部.另一方面,将内部束方法应用到求解均衡问题.     

Equilibrium queueing strategies of two types of customers in a two-server queue

We consider a single queue with two identical servers and two types of customers. The high-type customer is more delay-sensitive but brings less workload to the system than the low-type customer. We obtain the equilibrium queueing strategy for each type of customers.     

On a class of equilibrium problems in the real axis

In a series of seminal papers, Thomas J. Stieltjes (1856-1894) gave an elegant electrostatic interpretation for the zeros of classical families of orthogonal polynomials, such as Jacobi, Hermite and Laguerre polynomials. More generally, he extended this approach to the zeros of polynomial solutions of certain second-order linear differential equations (Lamé equations), the so-called Heine-Stieltjes polynomials.In this paper, a class of electrostatic equilibrium problems in R, where the free unit charges x₁,…,x_n∈R are in presence of a finite family of “attractors” (i.e., negative charges) z₁,…,z_m∈C?R, is considered and its connection with certain class of Lamé-type equations is shown. In addition, we study the situation when both n→∞ and m→∞, by analyzing the corresponding (continuous) equilibrium problem in presence of a certain class of external fields.     

Strong convergence of a new composite iterative method for equilibrium problems and fixed point problems

In this paper, we propose a new composite iterative method for finding a common point of the set of solutions of an equilibrium problem and the set of fixed points of a countable family of nonexpansive mappings in a Hilbert space. It is proved that the sequence generated by the iterative scheme converges strongly to a common point of the set of solutions of an equilibrium problem and the set of fixed points of a countable family of nonexpansive mappings. Our results improve and extend the corresponding ones announced by many others.     

An iterative method for equilibrium problems and a finite family of relatively nonexpansive mappings in a Banach space

In this paper, we introduce a new iterative method for finding a common element of the set of fixed points of a finite family of relatively nonexpansive mappings and the set of solutions of an equilibrium problem in uniformly convex and uniformly smooth Banach spaces. Then we prove a strong convergence theorem by using the generalized projection.     

Global exponential stability of non-autonomous FCNNs with Dirichlet boundary conditions and reaction–diffusion terms

In this paper, we investigate the global exponential stability of non-autonomous fuzzy cellular neural networks (FCNNs) with Dirichlet boundary conditions and reaction–diffusion terms. By constructing a suitable Lyapunov functional and utilizing some inequality techniques, we obtain some sufficient conditions for the uniqueness and global exponential stability of the equilibrium solution. The result is easy to check and plays an important role in the design and applications of globally exponentially stable fuzzy neural circuits. Finally, the utility of our result is illustrated via a numerical example.