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     

On semi cover-avoiding subgroups of finite groups

A subgroup H of a finite group G is said to have the semi cover-avoiding property in G if there is a normal series of G such that H covers or avoids every normal factor of the series. In this paper, some new results are obtained based on the assumption that some subgroups have the semi cover-avoiding property in the group.     

Lagrangian skeletons,periodic geodesic flows and symplectic cuttings

In this paper, we investigate symplectic manifolds endowed with a Morse–Bott function with only two critical submanifolds, one of which is Lagrangian while the other one is symplectic.     

Higher order bad loci

Zero-schemes on smooth complex projective varieties, forcing all elements of ample and free linear systems to be reducible, are studied. Relationships among the minimal length of such zero-schemes, the positivity of the line bundle associated with the linear system, and the dimension of the variety are established. Bad linear spaces are also investigated.     

Primes in quadratic progressions on average

In this paper, we establish a theorem on the distribution of primes in quadratic progressions on average.     

On universal central extensions of precrossed and crossed modules

We study the connection between universal central extensions in the categories of precrossed and crossed modules. They are compared with several kinds of universal central extensions in the categories of groups, epimorphisms of groups, groups with operators and modules over a group. We study the relationship between the homologies defined in these categories. Applications to relative algebraic K-theory are also obtained.     

Parameterization of all solutions of the three chains completion problem

The family of all solutions of the three chains completion problem with a prescribed tolerance is described explicitly. It is shown that this family can be parameterized by a natural set of contractive upper triangular operators. As an application all solutions to a suboptimal nonstationary Nehari problem are described.     

A note on the reflection principle for the biharmonic equation and the Stokes system

In this note, we discuss the reflection principle of the Stokes system in a half space for the threedimensional case, and of the biharmonic equation. Admitting different boundary conditions, we use the reflection principle to prove uniqueness of solutions of the Stokes system or the biharmonic equation in weightedLq-spaces     

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