Accurate molecular energies by extrapolation of atomic energies using an analytic quantum mechanical model

Using a new analytic quantum mechanical method based on Slater's Xalpha method, we show that a fairly accurate estimate of the total energy of a molecule can be obtained from the exact energies of its constituent atoms. The mean absolute error in the total energies thus determined for the G2 set of 56 molecules is about 16 kcal/mol, comparable to or better than some popular pure and hybrid density functional models.Comment: 5 pages, REVTE

Stability, reliability and cross-mode correlations of tests in a recommended 8-minute performance assessment battery

A need exists for an automated performance test system to study drugs, agents, treatments, and stresses of interest to the aviation, space, and environmental medical community. The purpose of this present study is to evaluate tests for inclusion in the NASA-sponsored Automated Performance Test System (APTS). Twenty-one subjects were tested over 10 replications with tests previously identified as good candidates for repeated-measure research. The tests were concurrently administered in paper-and-pencil and microcomputer modes. Performance scores for the two modes were compared. Data from trials 1 to 10 were examined for indications of test stability and reliability. Nine of the ten APT system tests achieved stability. Reliabilities were generally high. Cross-correlation of microbased tests with traditional paper-and-pencil versions revealed similarity of content within tests in the different modes, and implied at least three cognition and two motor factors. This protable, inexpensive, rugged, computerized battery of tests is recommended for use in repeated-measures studies of environmental and drug effects on performance. Identification of other tests compatible with microcomputer testing and potentially capable of tapping previously unidentified factors is recommended. Documentation of APTS sensitivity to environmental agents is available for more than a dozen facilities and is reported briefly. Continuation of such validation remains critical in establishing the efficacy of APTS tests

Fourier analyses of commensurability oscillations in Fibonacci lateral superlattices

Magnetotransport measurements have been performed on Fibonacci lateral superlattices (FLSLs) -- two-dimensional electron gases subjected to a weak potential modulation arranged in the Fibonacci sequence, LSLLSLS..., with L/S=tau (the golden ratio). Complicated commensurability oscillation (CO) is observed, which can be accounted for as a superposition of a series of COs each arising from a sinusoidal modulation representing the characteristic length scale of one of the self-similar generations in the Fibonacci sequence. Individual CO components can be separated out from the magnetoresistance trace by performing a numerical Fourier band-pass filter. From the analysis of the amplitude of a single-component CO thus extracted, the magnitude of the corresponding Fourier component in the potential modulation can be evaluated. By examining all the Fourier contents observed in the magnetoresistance trace, the profile of the modulated potential seen by the electrons can be reconstructed with some remaining ambiguity about the interrelation of the phase between different components.Comment: 11 pages, 10 figures, added references in Introduction, minor revision

The oldest X-ray supernovae: X-ray emission from 1941C, 1959D, 1968D

We have studied the X-ray emission from four historical Type-II supernovae (the newly-discovered 1941C in NGC 4631 and 1959D in NGC 7331; and 1968D, 1980K in NGC 6946), using Chandra ACIS-S imaging. In particular, the first three are the oldest ever found in the X-ray band, and provide constraints on the properties of the stellar wind and circumstellar matter encountered by the expanding shock at more advanced stages in the transition towards the remnant phase. We estimate emitted luminosities ~ 5 x 10^{37} erg/s for SN 1941C, ~ a few x 10^{37} erg/s for SN 1959D, ~ 2 x 10^{38} erg/s for SN 1968D, and ~ 4 x 10^{37} erg/s for SN 1980K, in the 0.3-8 keV band. X-ray spectral fits to SN 1968D suggest the presence of a harder component, possibly a power law with photon index ~ 2, contributing ~ 10^{37} erg/s in the 2-10 keV band. We speculate that it may be evidence of non-thermal emission from a Crab-like young pulsar.Comment: 6 pages, accepted by ApJ. Revised version with a couple of added references. Thanks to A. Kong and E. Schlegel for their comments. Credit to Holt et al. (2003) for the X-ray discovery of SN 1968D, overlooked in other recent catalog

Resonance Effects in the Nonadiabatic Nonlinear Quantum Dimer

The quantum nonlinear dimer consisting of an electron shuttling between the two sites and in weak interaction with vibrations, is studied numerically under the application of a DC electric field. A field-induced resonance phenomenon between the vibrations and the electronic oscillations is found to influence the electronic transport greatly. For initially delocalization of the electron, the resonance has the effect of a dramatic increase in the transport. Nonlinear frequency mixing is identified as the main mechanism that influences transport. A characterization of the frequency spectrum is also presented.Comment: 7 pages, 6 figure

On Fourier integral transforms for qq-Fibonacci and qq-Lucas polynomials

We study in detail two families of $q$-Fibonacci polynomials and $q$-Lucas polynomials, which are defined by non-conventional three-term recurrences. They were recently introduced by Cigler and have been then employed by Cigler and Zeng to construct novel $q$-extensions of classical Hermite polynomials. We show that both of these $q$-polynomial families exhibit simple transformation properties with respect to the classical Fourier integral transform

Periodic features in the Dynamic Structure Factor of the Quasiperiodic Period-doubling Lattice

We present an exact real-space renormalization group (RSRG) method for evaluating the dynamic structure factor of an infinite one-dimensional quasiperiodic period-doubling (PD) lattice. We observe that for every normal mode frequency of the chain, the dynamic structure factor $S(q,\omega)$ always exhibits periodicity with respect to the wave vector $q$ and the presence of such periodicity even in absence of translational invariance in the system is quite surprising. Our analysis shows that this periodicity in $S(q,\omega)$ actually indicates the presence of delocalized phonon modes in the PD chain. The Brillouin Zones of the lattice are found to have a hierarchical structure and the dispersion relation gives both the acoustic as well as optical branches. The phonon dispersion curves have a nested structure and we have shown that it is actually the superposition of the dispersion curves of an infinite set of periodic lattices.Comment: 9 pages, 3 postscript figures, REVTeX, To appear in Phys. Rev. B (1 February 1998-I

Holstein polarons in a strong electric field: delocalized and stretched states

The coherent dynamics of a Holstein polaron in strong electric fields is considered under different regimes. Using analytical and numerical analysis, we show that even for small hopping constant and weak electron-phonon interaction, the original discrete Wannier-Stark (WS) ladder electronic states are each replaced by a semi-continuous band if a resonance condition is satisfied between the phonon frequency and the ladder spacing. In this regime, the original localized WS states can become {\em delocalized}, yielding both `tunneling' and `stretched' polarons. The transport properties of such a system would exhibit a modulation of the phonon replicas in typical tunneling experiments. The modulation will reflect the complex spectra with nearly-fractal structure of the semi-continuous band. In the off-resonance regime, the WS ladder is strongly deformed, although the states are still localized to a degree which depends on the detuning: Both the spacing between the levels in the deformed ladder and the localization length of the resulting eigenfunctions can be adjusted by the applied electric field. We also discuss the regime beyond small hopping constant and weak coupling, and find an interesting mapping to that limit via the Lang-Firsov transformation, which allows one to extend the region of validity of the analysis.Comment: 10 pages, 13 figures, submitted to PR

Effects of transcutaneous electric acupoint stimulation on drug use and responses to cue-induced craving: a pilot study

Background: Transcutaneous electric acupoint stimulation (TEAS) avoids the use of needles, and instead delivers a mild electric current at traditional acupoints. This technique has been used for treating heroin addiction, but has not been systematically tested for other drugs of abuse. This study aims to investigate the effects of TEAS on drug addiction. Methods: Volunteers who were either cocaine-dependent (n = 9) or cannabis-dependent (n = 11) but were not seeking treatment for their dependence participated in a within-subject, single-blind study. Treatment consisted of twice daily 30-minute sessions of TEAS or sham stimulation for 3.5 days. The active TEAS levels were individually adjusted to produce a distinct twitching response in the fingers, while the sham stimulation involved 2 minutes of stimulation at threshold levels followed by 28 minutes of stimulation below the detection levels. The participants recorded their drug use and drug cravings daily. At 1 hour after the last morning session of TEAS or sham stimulation, a cue-induced craving EEG evaluation was conducted. Event-related P300 potentials (ERPs) were recorded, sorted, and analyzed for specific image types (neutral objects, non-drug-related arousing images, or drug-related images). Results: TEAS treatment did not significantly reduce the drug use or drug cravings, or significantly alter the ERP peak voltage or latency to peak response. However, the TEAS treatment did significantly modulate several self-reported measures of mood and anxiety. Conclusion: The results of this pilot study with a limited sample size suggest that the acupoint stimulation techniques and protocol used in this trial alone do not significantly reduce cravings for or use of cocaine or cannabis. The findings that TEAS modulates mood and anxiety suggest that TEAS could be used as an adjunct in a multimodal therapy program to treat cocaine and cannabis dependence if confirmed in a full randomized controlled clinical trial