Application of variational reduced-density-matrix theory to organic molecules

Variational calculation of the two-electron reduced-density matrix (2-RDM), using a new first-order algorithm [D. A. Mazziotti, Phys. Rev. Lett. 93, 213001 (2004)], is applied to medium-sized organic molecules. The calculations reveal systematic trends in the accuracy of the energy with well-known chemical concepts such as hybridization, electronegativity, and atomic size. Furthermore, correlation energies from hydrocarbon chains indicate that the calculation of the 2-RDM subject to two-positivity conditions is size extensive, that is, the energy grows linearly with the number of electrons. Because organic molecules have a well-defined set of functional groups, we employ the trends in energy accuracy of the functional groups to design a correction to the 2-RDM energy for an arbitrary organic molecule. We apply the 2-RDM calculations with the functional-group correction to a large set of organic molecules with different functional groups. Energies with millihartree accuracy are obtained both at equilibrium and nonequilibrium geometries.     

Evaluation of the inelastic mean free path (IMFP) of electrons in polyaniline and polyacetylene samples obtained from elastic peak electron spectroscopy (EPES)

The inelastic mean free path (IMFP) of electrons was determined experimentally for selected polyaniline and polyacetylene samples with Ag and Ni references using elastic peak electron spectroscopy (EPES). The surface composition was determined by XPS and density by helium pycnometry. The high resolution hemispherical ESA-31 and ADES-400 spectrometers were used for measurements in the energy range E = 0.5–3.0 keV and E =0.4 − 1.6 keV, respectively. The integrated elastic peak intensity ratios for sample and reference were calculated using the Monte Carlo (MC) algorithm based on the electron elastic scattering cross-sections database NIST SRD64 version 3.1 and applying TPP-2M IMFPs for polymers. Surface excitation parameters (SEP) and material parameters ( _ach ) for polymers were determined, using the model of Chen, from comparison of measured and MC calculated elastic peak intensity ratios. These corrections proved to be efficient in decreasing the percentage deviations between the obtained IMFPs and the TPP-2M formula IMFPs. The elastic peak of hydrogen was observed in the EPES spectra of polymers. The experimental contribution of the hydrogen to the total elastic peak was 0.58%, while this value obtained from the MC simulations was 1.98%.      

Beiträge zur Chemie der Pyrrolpigmente, 6. Mitt.: Dipolmomente von substituierten Pyrromethenen

The dipole moments of three symmetrically and one, unsymmetrically substituted pyrromethene derivatives were determined using cyclohexane as solvent. By comparison of these moments with those obtained from a semiempirical quantum mechanical treatment including all valence electrons (CNDO/2), the predominance of one tautomeric form of the unsymmetrically substituted species was deduced.     

Solid-phase synthesis of 3-alkylamino-1,2,4-triazoles

[reaction: see text] A solid-phase synthesis of trisubstituted 3-alkylamino-1,2,4-triazoles has been developed. The synthesis utilizes immobilized N-acyl-1H-benzotriazole-1-carboximidamides as key intermediates. Cyclization with hydrazines under mild conditions furnishes the title compounds with regioselectivity and high purity.     

On finite pseudorandom sequences of k symbols

In earlier papers C. Mauduit and A. Sárközy have introduced and studied the measures of pseudorandomness for finite binary sequences. In [8] they extend this theory to sequences of k symbols: they give the definitions and also construct a “good” pseudorandom sequence of k symbols. In this paper these measures are studied for a “truely random” sequence.     

On the sup-norm of Maass cusp forms of large level. III

Let $f$ be a Hecke–Maass cuspidal newform of square-free level $N$ and Laplacian eigenvalue $\lambda $ . It is shown that $\left||f \right||_\infty \ll _{\lambda ,\epsilon } N^{-\frac{1}{6}+\epsilon } \left||f \right||_2$ for any $\epsilon >0$ .     

On the number of mutually touching cylinders. Is it 8?

We solve a problem of W. Kuperberg, who designed an intricate arrangement of eight cylinders and asked if among them there are two which do not have a common point.     

Generalized Robba rings

We prove that any projective coadmissible module over the locally analytic distribution algebra of a compact p-adic Lie group is finitely generated. In particular, the category of coadmissible modules does not have enough projectives. In the Appendix a “generalized Robba ring” for uniform pro-p groups is constructed which naturally contains the locally analytic distribution algebra as a subring. The construction uses the theory of generalized microlocalization of quasi-abelian normed algebras that is also developed there. We equip this generalized Robba ring with a selfdual locally convex topology extending the topology on the distribution algebra. This is used to show some results on coadmissible modules.     

Location tracking in mobile ad hoc networks using particle filters

Mobile ad hoc networks (MANETs) are dynamic networks formed on-the-fly as mobile nodes move in and out of each others' transmission ranges. In general, the mobile ad hoc networking model makes no assumption that nodes know their own locations. However, recent research shows that location-awareness can be beneficial to fundamental tasks such as routing and energy-conservation. On the other hand, the cost and limited energy resources associated with common, low-cost mobile nodes prohibits them from carrying relatively expensive and power-hungry location-sensing devices such as GPS. This paper proposes a mechanism that allows non-GPS-equipped nodes in the network to derive their approximated locations from a limited number of GPS-equipped nodes. In our method, all nodes periodically broadcast their estimated location, in terms of a compressed particle filter distribution. Non-GPS nodes estimate the distance to their neighbors by measuring the received signal strength of incoming messages. A particle filter is then used to estimate the approximated location, along with a measure of confidence, from the sequence of distance estimates. Simulation studies show that our solution is capable of producing good estimates equal or better than the existing localization methods such as APS-Euclidean for the more difficult scenario when the network connectivity is low.