Spectroscopic observation of helium-ion- and hydrogen-catalyzed hydrino transitions

Four predictions of Mills’ Grand Unified Theory of Classical Physics (GUTCP) regarding atomic hydrogen undergoing a catalytic reaction with certain atomized elements and ions which resonantly, nonradiatively accept integer multiples of the potential energy of atomic hydrogen, m · 27.2 eV wherein m is an integer, have been confirmed experimentally. Specifically, a catalyst comprises a chemical or physical process with an enthalpy change equal to an integer multiple m of the potential energy of atomic hydrogen, 27.2 eV. For He⁺ m = 2, due to its ionization reaction to He²⁺, and two H atoms formed from H₂ by collision with a third, hot H can also act as a catalyst with m = 2 for this third H. The product is H(1/p), fractional Rydberg states of atomic hydrogen called “hydrino atoms” wherein n = 1/2, 1/3, 1/4, …, 1/p(p≤137 is an integer) replaces the well-known parameter n = integer in the Rydberg equation for hydrogen excited states. The predictions for the hydrino reaction of (1) pumping of the catalyst excited states, (2) characteristic EUV continuum radiation, (3) fast H, and (4) hydrino products were observed in multiple catalyst-hydrogen plasma systems.     

Accumulation and annealing of implantation damage in a-Si:H

Hydrogenated amorphous silicon (a-Si:H) films have been irradiated with H⁺, B⁺, P⁺, and Ar⁺ ion beams. The accumulation and the annealing of irradiation-induced defects has been investigated through a series of electronic transport and PDS measurements. We find that for all projectiles damage accumulation is dominated by atomic displacement collisions with the damage saturating for energy transfers in excess of about 10 eV/target atom. Annealing at elevated temperatures causes the conductivity of doped and irradiated a-Si:H films to increase according to stretched exponential decay curves. All annealing parameters derivable from such fits scale with the energy originally dissipated into atomic displacement collisions. For energy transfers up to 10 eV/target atom the activation energy for annealing increases up to a saturation value and, at the same time, an increasing fraction of the irradiation-induced defects becomes stable against annealing at moderate temperatures (T _a<250° C). We discuss these results with respect to damage accumulation data in crystalline silicon (c-Si) and with regard to the annealing of metastable defects in a-Si:H.     

电子相关对Xe10+离子4d8—4d75p跃迁系跃迁概率的影响

应用多组态Dirac-Fock(MCDF)方法,对Xe¹⁰⁺离子进行了理论计算,获得了跃迁波长和概率等数据.通过逐步引入4dⁿ—5pⁿ(n=1, 2, 3)电子相关的相互作用组态,重点研究了电子相关效应对4d⁸—4d⁷5p跃迁系跃迁概率的影响.结果显示电子相关效应显著,表明了欲得到精确的4d⁸—4d⁷5p的振子强度(跃迁概率)数据,理论计算中至少要包括到4d²—5p²的电子相关组态的影响.与实验测得的跃迁波长比较发现,理论结果与之有着较好的一致性;同时理论跃迁概率在两种规范下的结果符合得相当精确,显示了计算结果的可靠性. 关键词： 多组态Dirac-Fock(MCDF)方法 电子相关 跃迁概率     

fcc金属表面能的各向异性分析及表面偏析的预测

本文将元素变量(φ^*和n_WS)和MAEAM相结合,从原子尺度上对10种fcc金属Cu,Ag,Au,Ni,Pd,Pt,Rh,Al,Ir和Pb的38个不同晶面的表面能进行模拟计算及各向异性分析. 结果表明,fcc金属的密排面(111)的表面能最小,则该晶粒取向优先生长,与实验结果和第一原理的LMTO-ASA计算结果一致;各个晶面的表面能均随着其他晶面与(111)晶面的夹角cosθ_(hkl)的增长而呈线性 关键词： FCC金属 MAEAM 表面能 表面偏析     

Dissociation of molecular hydrogen ions by an IR laser pulse

Dissociation dynamics of the simplest molecular systems, such as H₂ ⁺, D₂ ⁺ and HD⁺ ions, in an intense IR laser field has been investigated by numerical modeling. An n-term approximation has been developed to describe the molecular system dynamics in an intense electromagnetic field. Calculations by the n-term approximation have been compared to an accurate numerical solution of the two-particle problem. The dissociation probability as a function of the frequency and intensity of radiation for different isotopes in a molecular hydrogen ion is discussed. A quasistatic model of molecule dissociation in an IR field has been suggested, and limits of its applicability have been determined. Zh. éksp. Teor. Fiz. 113, 128–143 (January 1998)     

Use of simulated infrared spectra to test N2-Ar pair potentials and dipole moment surfaces

Infrared spectra of the ¹⁴N₂-Ar van der Waals complex have been simulated by performing exact quantum mechanical calculations using two recent potential energy surfaces, one having a modified Morse-Morse-spline-van der Waals form and the other an exchange-Coulomb (XC) modelform. Frequencies and intensities have been calculated for some 10⁵ spectral transitions amongst the bound states of the complex, and simulations of the mid-infrared (2290-2370 cm^-1) spectrum of the complex at 77 K constructed from superpositions of lines, each of which has been assigned a Lorentzian lineshape with a linewidth appropriate to the experimental conditions. The roles of the various terms in the effective dipole moment surface proposed by Ayllon et al. (1990, Molecular Physics, 71, 1043) have also been examined, and a modification made which yields improved agreement with the experimental mid-infrared spectrum obtained by McKellar (1988, Journal of Chemical Physics, 88, 4190). Based upon the present calculations, the 48 most intense bands of the simulated spectrum of the ¹⁴N₂-Ar van der Waals complex have been given vibrational assignments. The spectrum simulated from the modified Morse-type potential surface, when employed together with the present modified dipole moment surface, shows distinctly better agreement with experiment than does the spectrum simulated from either the XC or the earlier empirical potential energy surface. Far-infrared spectra have also been simulated at 5 K and at 77 K using an appropriate effective dipole surface, and compared with the calculation of Ayllon et al.     

Proton and Carbon‐13 NMR Studies of the Phencyclone Adducts of Medium Alkyl Chain‐Length N‐n‐Alkylmaleimides. Hindered Rotations and Magnetic Anisotropic Effects. Ab initio Calculations for Optimized Structures

Abstract

The Diels–Alder adducts, 3a–e, of phencyclone, 1, have been prepared from a series of N‐n‐alkylmaleimides, 2, with medium chain‐length n‐alkyl groups. The maleimides were obtained by cyclodehydration of the N‐n‐alkylmaleamic acids, 4, formed from reaction of maleic anhydride with the corresponding n‐alkylamines. The five adducts prepared included derivatives from n‐heptyl, 3a; n‐octyl, 3b; n‐nonyl, 3c; n‐decyl, 3d; and n‐dodecyl, 3e. The NMR spectra of the adducts were studied in CDCl₃ at ambient temperatures at 300 MHz for proton and 75 MHz for carbon‐13, with full proton assignments achieved by high‐resolution COSY45 spectra for the aryl and the alkyl regions. Slow exchange limit (SEL) spectra were observed for both ¹H and ¹³C spectra showing slow rotation on the NMR timescales of the unsubstituted bridgehead phenyl groups. Endo Diels–Alder adduct stereochemistry was supported by striking magnetic anisotropic shielding effects in the ¹H spectra of the alkyl groups, with the NCH₂ CH ₂ signal of each adduct appearing upfield of tetramethylsilane (TMS) at ca. ?0.32 ppm. Proton NMR spectra for precursor maleamic acids and maleimides are reported, with some solvent effects found (CDCl₃ vs. d ₆‐acetone) for the carbon‐bound HC?CH protons of 4. Ab initio molecular modeling calculations at the Hartree‐Fock level using the 6‐31G* basis set have been performed for two key conformers of the phencyclone adduct of N‐n‐octylmaleimide, as a representative structure for these hindered adducts, to estimate geometric parameters for the adduct. A syn conformer, with the alkyl chain directed into the adduct cavity, was found to be ca. 0.23 kcal/mol lower energy than an anti conformer (in which the alkyl chain was directed away from the phenanthrenoid moiety).     

Theoretical study of molecular ordering in liquid crystals with the help of intermolecular interaction energy calculations

A theoretical analysis has been carried out to determine the molecular alignment of some nematic liquid crystals like DPAB (4, 4'-di-n-propoxy-azoxybenzene), EPAB (ethyl para-azoxybenzoate) and PAA (para-azoxyanisole). CNDO/2 method has been employed to evaluate the net atomic charge and atomic dipole components at each atomic centre of the molecules. Configurational energy has been computed using a modified Rayleigh-Schrodinger perturbation method at an interval of 1 Å in translation and 10° in rotation between a pair of DPAB molecules. On the basis of stacking, in-plane and terminal interaction energy calculations, all possible geometrical arrangements between a molecular pair have been considered. A comparative picture of molecular parameters like total energy, binding energy, total dipole moment etc., has been obtained. An attempt has been made to explain the nematogenic behaviour of liquid crystal and thereby develop a molecular model for liquid crystallinity.     

Quasiclassical description of electronic supershells in simple metal clusters

A quasiclassical method for calculating shell effects, which has been used previously in atomic and plasma physics, is used to describe electronic supershells in metal clusters. An analytical expression is obtained, in the spherical jellium model, for the oscillating part of the binding energy of electrons of a cluster as a sum of contributions from supershells with quantum numbers 2n _r +l, 3n _r +l, 4n _r +l,... This expression is written in terms of the classical characteristics of the motion of an electron with the Fermi energy in a self-consistent potential. The conditions under which a new supershell appears and the relative contribution of this shell are investigated as a function of the cluster size and form of the potential. Specific calculations are performed for a “square well” of finite depth. Pis’ma Zh. éksp. Teor. Fiz. 70, No. 5, 333–337 (10 September 1999)     

Combined polaron states in magnetooptical effects in a quantum well

Combined polaron states in a rectangular quantum well in a strong magnetic field perpendicular to the well plane are discussed. These states are due to interaction between two discrete electron levels with different Landau quantum numbers (n and n ₁) and different size-quantization quantum numbers (m and m ₁) on the one hand and a confined LO phonon on the other under conditions of low temperature when the energy difference between the electronic levelsis equal or close to the energy of the confined LO phonon. The expression for the resonant magnetic field H _res at which a combined polaron is formed contains the energy difference between size-quantized levels, so it is a function of quantum well parameters. The separation ΔE _res between branches in the energy spectrum of a combined polaron and H _res has been calculated as a function of the quantum well width d. The resonant field H _res can be reduced dramatically in comparison with the case m=m ₁. The case of size-quantization with n=n ₁ has been analyzed. The energy difference ΔE _res is in the range (1–5)· 10⁻³ eV. The damping of combined polaron states due to the effect of anharmonicity on the LO phonon has been studied. Interband absorption and features in the reflection spectrum due to interband transitions have been calculated for an arbitrary ratio between the radiative and “phonon” lifetime of a combined polaron have been investigated. Zh. éksp. Teor. Fiz. 116, 1419–1439 (October 1999)     

Molecular alignment of biphenyl derivatives -a computational analysis

Molecular alignment of some biphenyl derivatives likes 4'-Nitro-2-biphenylamine (NBPA), 4-Acetyl-3'-chlorobiphenyl (ACBP) and 4-Acetyl-3'-florobiphenyl (AFBP) has been examined. The CNDO/2 method has been employed to compute the net atomic charge and atomic dipole-moment components at each atomic centre. Configurational energy has been computed using a modified Rayleigh- Schrodinger perturbation method at an interval of 0.1 A° in translation and 1° in rotation, and corresponding probabilities have been calculated using MB-statistics. A comparative study of molecular parameters like the total energy, the binding energy and the total dipole moment etc., has been made. On the basis of the stacking and the in-plane interaction energy calculations, all the possible geometrical arrangements between molecular pairing have been obtained. The investigation suggests that a strong intermolecular interaction energy between a pair of NBPA molecules, and the specific minimum energy configuration, determines the alignment of molecules with respect to one another. An attempt has been made to correlate the liquid crystalline properties exhibited by this class of molecules, and thereby develop a molecular model for the liquid crystallinity.     

An accurate,global, ab initio potential energy surface for the H+ 3 molecule

A new global, ground-state, Born-Oppenheimer surface is presented for the H⁺ ₃ system. The energy switching approach has been used to combine different functional forms for three different regimes: a spectroscopic expansion at low energy, a Sorbie-Murrell function at high energy and known long-range terms combined with accurate diatomic potentials at large separations. At low energies we have used the ultra high accuracy ab initio data of Cencek et al. (1998, J. chem. Phys., 108, 2831). At intermediate energy we have calculated 134 new ab initio energies using a high accuracy, explicitly correlated procedure. The ab initio data of Schinke et al. (1980, J. chem. Phys., 72, 3909) has been used to constrain the high energy region. Two fits are presented which differ somewhat in their behaviour at energies over 45 000 cm^?1 above the H⁺ ₃ minimum. Below this energy, the fits reproduce each set of ab initio data close to their intrinsic accuracy. The ground state surface should provide a suitable starting point for renewed studies of the near-threshold photodissociation spectrum originally reported by Carrington et al. (1982, Molec. Phys., 45, 753).     

Rydberg transitions for positron-hydrogen collisions

e⁺ + H(ns) ↦e⁺ + H(n^′s) transitions for arbitrary n and n^′ have been studied using the distorted-wave formalism in the momentum space [Ghoshal and Mandal, Phys. Rev. A 72, 032714 (2005)]. The distorted-wave scattering amplitudes have been written in a simple closed analytical form. A detailed study has been made on differential and total cross sections in the energy range 20–300 eV. Resonance-like behaviour of the differential cross section has been observed in the the region of lower scattering angles for high Rydberg transitions. To the best of our knowledge the distorted-wave results for differential and total cross sections for such arbitrary transitions are reported for the first time in the literature.     

等离子体屏蔽效应对类氢离子能级结构和辐射跃迁性质的影响

在Debye-Hückel屏蔽近似下,基于相对论Dirac-Fock方法,发展了包括等离子体屏蔽效应的自洽场计算程序.使用该程序研究了等离子体屏蔽效应对类氢离子能级结构和辐射跃迁性质的影响.结果表明,当原子处于等离子体环境中,所有束缚态能级向连续态移动, 移动量随着屏蔽长度的减小而增大.振子强度随屏蔽长度的变化也表现出了相同的规律.进一步分析了相对论效应和等离子体屏蔽效应的耦合,发现对于中Z元素,相对论效应和等离子体屏蔽效应存在较强的耦合.讨论了等离子体屏蔽效应对原子精细结构能级的影响.计算发现,由于等离子体屏蔽效应,原子的能级次序发生了变化,κ简并被消除. 关键词： 等离子体屏蔽 Debye-Hückel 模型 能级结构 跃迁概率     

Low-temperature diffusion of gold in germanium under the influence of atomic hydrogen

An investigation is made of the diffusion of gold in germanium under the influence of the energy released by the recombination of hydrogen atoms to form molecules. Crystals of n-type germanium with gold films (d=1×10⁻⁷ m) are exposed to atomic hydrogen for various times (up to 10⁴ s) at temperatures close to room temperature. The diffusion of gold in the germanium is analyzed by laser mass spectrometry, and also by measuring the surface resistance, the minority carrier lifetime, and the infrared transmission spectra. Mechanisms are proposed for the stimulation of heterodiffusion and accompanying processes. Zh. Tekh. Fiz. 69, 73–76 (July 1999)     

Time-of-flight investigation of the intensity dependence of laser-desorbed positive ions from SrF2

The intensity dependence of the total and specific yields of positive ions desorbed from SrF₂ under 193 nm and 308 nm excimer-laser irradiation has been investigated by the time-of-flight method. The following positive ion species have been detected: F⁺, Sr⁺, Sr⁺⁺, SrF⁺⁺ and SrF ₂ ⁺ . The Sr⁺ and SrF⁺ emission yields are found to increase as E ⁿ, where E represents the laser energy per pulse. The exponent n is related to defect-initiated neutral particle emission and gas-phase ionization. The influence of surface damage on this power dependence is investigated. The F⁺ emission yield showed a quite different behaviour compared to that of the Sr⁺ and SrF⁺ emission. At both wavelengths the total positive ion emission yields saturate at a certain laser energy. In the saturation regime the SrF⁺ emission vanishes and alternative emission of F⁺ and Sr⁺ was observed at both wavelengths, but the total emission yield in the saturation regime (F⁺ + Sr⁺) remained constant. A Scanning Electron Microscope (SEM) was used to investigate the damage spots after laser irradiation for thermal effects.     

A refined potential energy surface and the rovibrational states for the electronic ground state of ozone

A potential energy surface for the electronic ground state of ozone has been optimized by using a variational procedure with the exact vibrational Hamiltonian in bond length-bond angle coordinates. In the optimization, the ab initio force field of Borowski, P., Andersson, K., Malmquist, P.-A., and Roos, B. O., 1992, J. chem. Phys., 97, 5568 is taken as the starting point, and the recent observed vibrational band origins up to 4900 cm^-1 reported by Floud, J.-M., Barbe, A., Camy-Peyret, C., and Plateaux, J. J., 1996, J. molec. Spectrosc., 177, 34 are involved. The root mean square error of this fit for the 39 observed vibrational energy levels is 0.83 cm^-1. In order to test the refined potential, the rovibrational energy levels up to J = 15 are calculated and compared with the observed values.     

Comparative ab initio studies of small tin and lead clusters

We have performed ab initio total-energy pseudopotential calculations on neutral and negatively charged Snn and Pb_n (n = 3 ? 10) clusters. The lowest energy structures have been determined for all clusters, and the stabilities of neutral clusters were investigated by comparing their evaporation energies and stability functions. Clusters with n = 7,10 were found to be most stable while the clusters with n = 8 and Pb_s were much less stable, in agreement with features of the observed mass spectra. Calculations on Sn^?_n and Pb^?_n show that both atomic and electronic structures of a neutral cluster change substantially upon charging. The densities of states of Sn^?_n clusters reproduce the main features of the experimental photoelectron spectra. The agreement is poorer for Pb^?_n clusters where the calculations underestimate the separation between energy levels which we think is due to the larger spin-orbit splitting in Pb, which was neglected in the calculations. We found that the differences between Sn and Pb clusters cannot be completely addressed without a more complete accounting of relativistic effects. The electron affinities of Sn_n and Pb_n clusters have also been calculated and the results agree fairly well with experimental values. Finally we considered Sn^2?₄ and Pb^2?₄ clusters and related the results to the formation of Zintl anions in liquid alkali-Sn and alkali-Pb alloys.     

A study of pre-equilibrium emission of neutrons in <Superscript>93</Superscript>Nb(α, xn) reactions

With a view to study the pre-equilibrium emission mechanism in α-induced reactions the excitation functions for ⁹³Nb(α, n)^96m Tc, ⁹³Nb(α, n)⁹⁶Tc, ⁹³Nb(α, 2n)^95m Tc, ⁹³Nb(α, 2n)^95g Tc and ⁹³Nb(α, 3n)⁹⁴Tc reactions have been measured in the energy range threshold to ≈ 10MeV/nucleon using the activation technique. The measured excitation functions have also been compared with theoretical predictions based on the semi-classical code, which takes into account compound nucleus as well as pre-equilibrium emission. The analysis of the data indicates significant contribution from pre-equilibrium emission at these energies particularly in the high-energy tail portion of EFs. The effect of the variation of the parameters used in the code has been studied. The isomeric cross-section ratios have also been measured. It has been observed that the pre-equilibrium fraction increases rapidly with the increase in α-particle bombarding energy.     

Effect of ion sputtering on the statistical properties of a surface

The modification of a gallium arsenide surface during irradiation by heavy cesium ions Cs⁺ is investigated by measuring the surface height distribution with an atomic force microscope. Both increases and decreases in the rms height σ, an integral parameter of the surface, are observed to occur. It is established that for all experimental samples the roughness of the gallium arsenide surface increases in a 1–100 nm lateral range. Analysis of the structure function yields an estimate of the characteristic lateral dimensions of the surface structures arising during ion etching. Zh. Tekh. Fiz. 69, 107–111 (February 1999)