Applications of density functional theory methods in millimeter‐wave spectroscopy

Density functional theory (DFT), using the most common functionals, and ab initio quantum chemistry methods are used to calculate the rotational constants and dipole moments of the astrophysically important molecules HCN, CH₃CN, CH₃CNH⁺, HCCCN, and HCCNC. As far as millimeter‐wave spectroscopy is of interest the DFT methods performed well with most functionals, giving results within ±1% of experiments for rotational constants and ±3% for dipole moments. Analyzing the results obtained with all theoretical models, it may be concluded that the Becke's three‐parameter exchange functional and the gradient‐corrected functional of Lee, Yang, and Paar (B3LYP) and Becke's three‐parameter functional with Perdew–Wang correlational functional [B3PW91/6‐31G(d, p)] give the best performances. A detailed analysis of the electron correlation effects shows that HCCCN is more stable than is HCCNC, by 1.16 eV, with important contribution arising from triple excitations. This result is also compared with those obtained with DFT methods. Despite occasional difficulties, DFT with the currently available functionals are of great utility in quickly assessing spectroscopic parameters of astrophysical interest. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003     

Metric marginal problems for set-valued or non-measurable variables

Summary In a separable metric space, if two Borel probability measures (laws) are nearby in a suitable metric, then there exist random variables with those laws which are nearby in probability. Specifically, by a well-known theorem of Strassen, the Prohorov distance between two laws is the infimum of Ky Fan distances of random variables with those laws. The present paper considers possible extensions of Strassen's theorem to two random elements one of which may be (compact) set-valued and/or non-measurable. There are positive results in finite-dimensional spaces, but with factors depending on the dimension. Examples show that such factors cannot entirely be avoided, so that the extension of Strassen's theorem to the present situation fails in infinite dimensions.This research was partially supported by a Guggenheim Fellowship, by National Science Foundation grant DMS 8505550 at MSRI-Berkeley, and other NSF grants     

Formation of uniform GaAs multi-atomic steps with 20–30 nm periodicity and related structures on vicinal (111)B planes by MBE

We studied morphology of GaAs surfaces and the transport properties of two-dimensional electron gas (2DEG) on vicinal (111)B planes. Multi-atomic steps (MASs) are found on the vicinal (111)B facet grown by molecular beam epitaxy, which will affect electron transport on the facet. We also studied how the morphology of GaAs epilayers on vicinal (111)B substrates depends on growth conditions, especially on the As₄ flux. The uniformity of MASs on the substrates have been improved and smooth surfaces were obtained when the GaAs was grown with high As₄ flux, providing step periodicity of 20 nm. The channel resistance of the 2DEG perpendicular to the MASs is reduced drastically with this smooth morphology. These findings are valuable not only for fabricating quantum devices on the (111)B facets but also those on the vicinal (111)B substrates.     

深紫外无机非线性光学晶体硼铍酸锶及其分子工程学探索方法

阐述了紫外无机非线性光学晶体分子工程学探索方法的基本特点，具体分析深紫外无机非线性光学晶体硼铍酸锶（ＳＢＢＯ）以氟硼铍酸钾（ＫＢＢＦ）为主要参考晶体的分子设计方法，随后根据晶体结构研究、单晶培养、和非线性光学性能测定等实验结果讨论ＳＢＢＯ作为新型深紫外无机晶体的主要优点，即它既具有更短的紫外吸收边（接近１５５ｎｍ）和较大的非线性光学系数（ｄ２２（ＳＢＢＯ）＝０６×ｄ２２（ＢＢＯ）＝１３８ｐｍ／Ｖ），同时晶体无明显层状习性，并肯有良好的化学稳定性和机械性能     

Laser stabilitron

We consider a new method for producing intensity stabilization of cw lasers. This method incorporates negative feedback from a nonlinear saturable absorber to provide wideband noise-reduction and may produce an output beam for which shot noise is below the quantum limit. This new method can be used with a large variety of cw lasers and is particularly applicable to frequency-stabilized lasers which are locked to absorption lines.Permanent address: Institute of Laser Physics, Novosibirsk 630090, Russia     

On bimeasurings II

We answer some questions posed in [L. Grunenfelder, M. Mastnak, On bimeasurings, J. Pure Appl. Algebra 204 (2006) 258-269] concerning the universal bimeasuring bialgebra via a construction of suitable subcoalgebras of the universal measuring coalgebra.     

Trace norm estimates for products of integral operators and diffusion semigroups

We give trace norm estimates for products of integral operators and for diffusion semigroups. These are applied to differences of heat semigroups. A natural example of an integral operator with finite trace which is not trace class is given.     

Banach-stone theorems and separating maps

LetC(X,E) andC(Y,F) denote the spaces of continuous functions on the Tihonov spacesX andY, taking values in the Banach spacesE andF, respectively. A linear mapH:C(X,E)→C(Y,F) isseparating iff(x)g(x)=0 for allx inX impliesHf(y)Hg(y)=0 for ally inY. Some automatic continuity properties and Banach-Stone type theorems (i.e., asserting that isometries must be of a certain form) for separating mapsH between spaces of real- and complex-valued functions have already been developed. The extension of such results to spaces of vector-valued functions is the general subject of this paper. We prove in Theorem 4.1, for example, for compactX andY, that a linear isometryH betweenC(X,E) andC(Y,F) is a “Banach-Stone” map if and only ifH is “biseparating (i.e,H andH ⁻¹ are separating). The Banach-Stone theorems of Jerison and Lau for vector-valued functions are then deduced in Corollaries 4.3 and 4.4 for the cases whenE andF or their topological duals, respectively, are strictly convex. Research supported by the Fundació Caixa Castelló, MI/25.043/92     

Bidendriform bialgebras, trees, and free quasi-symmetric functions

We introduce bidendriform bialgebras, which are bialgebras such that both product and coproduct can be split into two parts satisfying good compatibilities. For example, the Malvenuto-Reutenauer Hopf algebra and the non-commutative Connes-Kreimer Hopf algebras of planar decorated rooted trees are bidendriform bialgebras. We prove that all connected bidendriform bialgebras are generated by their primitive elements as a dendriform algebra (bidendriform Milnor-Moore theorem) and then is isomorphic to a Connes-Kreimer Hopf algebra. As a corollary, the Hopf algebra of Malvenuto-Reutenauer is isomorphic to the Connes-Kreimer Hopf algebra of planar rooted trees decorated by a certain set. We deduce that the Lie algebra of its primitive elements is free in characteristic zero (G. Duchamp, F. Hivert and J.-Y. Thibon conjecture).     

Ordered OLPS and CF Nth numerators

Definitions, theorems and examples are established for a general model of Laurent polynomial spaces and ordered orthogonal Laurent polynomial sequences, ordered with respect to ordered bases and orthogonal with respect to inner products ·=L°⊙ decomposed into transition functional ⊙ and strong moment functional, or, more generally, sample functional L couplings. Under this formulation that is shown to subsume those in the existing literature, new fundamental results are produced, including necessary and sufficient conditions for ordered OLPS to be sequences of nth numerators of continued fractions, in contrast to the classical result concerning nth denominators which is shown to hold only in special cases.