Semi-empirical corrections to the mixing coefficients for the diatomics-in-molecules method

The diatomics-in-molecules (DIM) method requires information about the wavefunction (i.e. mixing coefficients) and the energy of various states of diatomic fragments. We show here that, if the diatomic energy is obtained from experiment, then it is also important to correct the mixing coefficients by making use of experimental atomic state energies. This point is illustrated by application to the OH⁺(³Σ^?) state manifold.     

Ground state condensate fraction of liquid 4He

An optimal Jastrow correlation function with intermediate- and long-range structure gives a larger condensate fraction at equilibrium density than a simple short-range correlation function. The condensate fraction is also sensitive to the potentials used in the calculation.     

Design and performance of millimeter-wave end-coupled bandpass filters

The design and performance of millimeter-wave microstrip/suspended-stripline end-coupled bandpass filters are presented. Filters in Ka-band (26.5 to 40 GHz) and W-band (75 to 110 GHz) using suspended-stripline and microstrip have been designed. Good agreement between the experimental results and those predicted theoretically was observed. Measured passband insertion losses of less than 1 and 0.5 dB have been achieved in W- and Ka-band, respectively. An extremely wideband waveguide-to-microstrip transition with an insertion loss of 0.25 dB over the full W-band is also presented.     

Indo-Mo Model with s·p Separation

A newly developed self-consistent-field molecular orbital theory is described and tested. The intermediate neglect of differential overlap (INDO) approximation is used, and all interaction integrals are differentiated according to their dependence upon 2s and 2p AO's. The bonding parameter β_l is reformulated so that the model is calibrated to only one specific molecular property, namely, the ionization energy of Hi. We expect that this model will not be biased toward any special families of molecules.     

Spectral distribution methods in effective interaction theory

Spectral distribution methods are used to suggest alternative forms for effective interaction calculation. Using the configuration centroid operator as the unperturbed Hamiltonian is found to yield a residual interaction with minimal Euclidean norm. If the effective interaction is expanded in terms of orthogonal polynomials appropriate to the configuration density, the leading term is more meaningful than those in existing series. Using the same technique of orthogonal polynomial expansion, the calculation of diagonal matrix elements of higher order terms in the perturbation expansions reduces to an evaluation of traces which are more easily calculable. Convergence of both polynomial expansions is tied to the convergence of the spectral density to normal form which itself is governed by a strong principle, the central limit theorem.     

Electronic structure of GaSbAlSb superlattices

We present optical absorption experiments performed at low temperature in very high quality GaSbAlSb superlattices grown by MBE. The absorption spectra exhibit pronounced exciton peaks separated by absorption plateaus. The data are interpreted within an effective mass theory, taking into account the effect of strains induced by the 0.65 % lattice mismatch of the hosts. From the number of observed transitions, we can determine quite accurately the band offsets in this system. The crossover of the quantized states originating from the Λ and L minima of the GaSb conduction band is also discussed.     

Electrode Kinetics of Lead in N-(3-Aminopropyl)-Diethanolamine Solution at the Dropping Mercury Electrode

The lead complex of N-(3-Aminopropyl)-Diethanolamine (APDEA) was investigated polarographically over the pH range 10.40-12-85 and ligand concentration 0.0227-1.002M. A quasi-reversible and diffusion-controlled reduction wave was obtained at pH≥10.40. The electron-transfer coefficient and rate constants were determined as 0.11-0.34 and 10^?4 cmsec^?1, respectively.     

τ Dependence of the vibrational zeropoint energy in the partially deuterated methyl alcohols,revisited

The contributions of the zeropoint energy from the 3N ? 7 other vibrations to the effective potential energy for internal rotation have been calculated for eight isotopic species of methyl alcohol. The basis of the calculation is the set of force constants determined by A. Serrallach, R. Meyer, and Hs. H. Günthard [J. Mol. Spectrosc.52, 94–129 (1974)] from infrared analyses. The results calculated for CH₂DOH are V₁ = 11.93 cm^?1 and V₂ = 0.17 cm^?1 with ΔV₃ < 0.05 cm^?1. These values agree favorably with the experimental results as previously determined from analysis of the microwave torsional-rotational spectra of CH₂DOH.     

Energy dependence of the optical model parameters for 3He ions scattered from 40Ca and 58Ni

The differential cross sections for the elastic scattering of ³He ions on targets of ⁴⁰Ca and ⁵⁸Ni have been measured at incident energies of 27.7, 51.4, 73.2 and 83.5 MeV. The results of optical model analyses showed that only one unique potential (J_R ≈ 330 MeV · fm³) with a surface absorptive term can provide acceptable fits to the large angle elastic scattering cross sections at 83.5 MeV. The particular geometrical set found at 83.5 MeV could not, however, give an adequate fit to the data with energy less than 40 MeV. Subsequent analyses indicated that a break in the energy dependence of the real potential is observed for the low energy data. Explicit energy dependent terms were obtained by fitting all the data simultaneously. These phenomenological potentials were also compared with the folded nucleon-nucleus potential. The influence of the α-particle channels on the elastic scattering of ³He ions at 83.5 MeV was also examined.     

An exact one-particle-irreducible renormalization-group generator for critical phenomena

An exact one-particle-irreducible renormalization-group generator for critical phenomena is derived by an infinitesimal saddle-point expansion. This replaces the usual field-theoretic loop-expansion for the free energy and Green's functions with an explicit differential equation.