The Spectroscopy and Molecular Dynamics of the High Frequency ν1 6 Intermolecular Vibrations in HCN‐‐‐HF and DCN‐‐‐DF

Gas phase rovibrational analysis of the high frequency intermolecular hydrogen bonded bending overtone 2ν0 6 [ν0=1132.4783(2) cm− 1] in HCN‐‐‐HF and its corresponding perdeuterated fundamental ν1 6 [ν0=409.1660(2) cm− 1] are reported. Evaluated rovibrational parameters provide the basis for quantitative modeling of the molecular dynamics associated with this vibration. A quantum mechanical calculation permits determination of the quadratic and quartic force constants K 6 6=537(17) and K 6 6 6 6=4.98(12) cm− 1 which in turn are used to estimate the pertinent cubic band stretching interaction constants K 4 6 6=−149.3(50) cm− 1 and account for the unexpected behavior in the rotational constantB 1 6. Second order expansion of the vibrational term energies, give X 4 6=−21.61(2), X 6 7=−7.694(1), X 6 6=−14.84(90), g 6 6=−31.04(90) cm− 1, neglecting corrections for Fermi resonance. The common isotopic species equilibrium rotational constantB e is evaluated to be 3681.1(11) MHz

Incoherent Transport through Molecules on Silicon in the vicinity of a Dangling Bond

We theoretically study the effect of a localized unpaired dangling bond (DB) on occupied molecular orbital conduction through a styrene molecule bonded to a n++ H:Si(001)-(2x1) surface. For molecules relatively far from the DB, we find good agreement with the reported experiment using a model that accounts for the electrostatic contribution of the DB, provided we include some dephasing due to low lying phonon modes. However, for molecules within 10 angstrom to the DB, we have to include electronic contribution as well along with higher dephasing to explain the transport features.Comment: 9 pages, 5 figure

Erratum: Determination of Dissociation Energies and Thermal Functions of Hydrogen Bond Formation Using High Resolution FTIR Spectroscopy [J. Chem. Phys. 8 7, 5674 (1987)]

Erratu

Comparison of Kansei Engineering and AttrakDiff to Evaluate Kitchen Products

Kansei Engineering can be used to create scales to measure perceptions and evaluations of products in a particular context. To what extent do specifically constructed Kansei scales reveal more information about a product than a more generic, prestructured instrument, such as AttrakDiff? This case study identified relevant affective and pragmatic Kansei attributes that influence the purchase of a range hood (cooker hood). 102 customers rated the extent to which each of 10 range hoods possessed these attributes. In addition, AttrakDiff was used to measure hedonic and pragmatic quality perceptions. There was a general high correspondence between AttrakDiff and Kansei. While Kansei provided richer and more specific feedback, it was more resource intensive to carry out

Vortex avalanches and the onset of superfluid turbulence

Quantized circulation, absence of Galilean invariance due to a clamped normal component, and the vortex mutual friction are the major factors that make superfluid turbulence behave in a way different from that in classical fluids. The model is developed for the onset of superfluid turbulence that describes the initial avalanche-like multiplication of vortices into a turbulent vortex tangle.Comment: 4 page

Determination of Dissociation Energies and Thermal Functions of Hydrogen‐bond Formation using High Resolution FTIR Spectroscopy

A technique which employs high resolution Fourier transform infrared spectroscopy is demonstrated for evaluation of hydrogen bonddissociation energiesD 0 and D e . Results for HCN‐‐HF give a D 0=20.77(22) and D e =28.77(45) kJ/mol which are compared with previously determined values obtained from microwave absolute intensity measurements and a b i n i t i o molecular orbital calculations. Rovibrational band information available for HCN‐‐HF also permits evaluation of thermal functions of dimer formation in kJ/mol: ΔU ○ 298.2 =20.1(2), ΔH ○ 298.2 =22.6(2), ΔG ○ 298.2 =59.4(2), ΔS ○ 298.2 =−0.1235

Extended Huckel theory for bandstructure, chemistry, and transport. II. Silicon

In this second paper, we develop transferable semi-empirical parameters for the technologically important material, silicon, using Extended Huckel Theory (EHT) to calculate its electronic structure. The EHT-parameters areoptimized to experimental target values of the band dispersion of bulk-silicon. We obtain a very good quantitative match to the bandstructure characteristics such as bandedges and effective masses, which are competitive with the values obtained within an $sp^3 d^5 s^*$ orthogonal-tight binding model for silicon. The transferability of the parameters is investigated applying them to different physical and chemical environments by calculating the bandstructure of two reconstructed surfaces with different orientations: Si(100) (2x1) and Si(111) (2x1). The reproduced $\pi$- and $\pi^*$-surface bands agree in part quantitatively with DFT-GW calculations and PES/IPES experiments demonstrating their robustness to environmental changes. We further apply the silicon parameters to describe the 1D band dispersion of a unrelaxed rectangular silicon nanowire (SiNW) and demonstrate the EHT-approach of surface passivation using hydrogen. Our EHT-parameters thus provide a quantitative model of bulk-silicon and silicon-based materials such as contacts and surfaces, which are essential ingredients towards a quantitative quantum transport simulation through silicon-based heterostructures.Comment: 9 pages, 9 figure

Preliminary Rovibrational Analysis of the nν6+ν1−nν6 Vibration in HCN⋅⋅⋅HF

A preliminary rotation‐vibration analysis of the n=0 and n=1 subbands associated with the nν6+ν1−nν6 hydrogen‐bonded vibration in HCN⋅⋅⋅HF has been completed. The following excited staterotational constantsB′ and band origin frequencies ν0 have been determined for the complex. The results are consistent with a rotation‐vibration interaction constant α1=−68.3±1 MHz which correlates with an excited stater(N⋅⋅⋅F) internuclear distance of 2.762 Å, a decrease of 0.034 Å relative to the ground state.Excited state lifetimes associated with assigned transitions are demonstrated to be ≥1.8×10− 1 0s while the x 1 6 anharmonic constant is evaluated to be 4.01±0.03 cm− 1

The Physics of Heavy Flavours at SuperB

This is a review of the SuperB project, covering the accelerator, detector, and highlights of the broad physics programme. SuperB is a flavour factory capable of performing precision measurements and searches for rare and forbidden decays of $B_{u,d,s}$, $D$, $\tau$ and $\Upsilon({\mathrm{nS}})$ particles. These results can be used to test fundamental symmetries and expectations of the Standard Model, and to constrain many different hypothesised types of new physics. In some cases these measurements can be used to place constraints on the existence of light dark matter and light Higgs particles with masses below $10GeV/c^2$. The potential impact of the measurements that will be made by SuperB on the field of high energy physics is also discussed in the context of data taken at both high energy in the region around the \Upsilon({\mathrm{4S}})$, and near charm threshold.Comment: 49 pages, topical review submitted to J. Phys