Absence of bound states in extremely asymmetric positive diatomic molecules

It is shown that the Hamiltonian for a diatomic molecule consisting ofN electrons and two dynamic nuclei with chargesZ ₁ andZ ₂ has no bound states if one of the charges is sufficiently large. The nuclear motion is completely unrestricted, and the kinetic energy of both nuclei can be included in the Hamiltonian. One of the nuclear charges can be arbitrarily small, provided that the other is sufficiently large.Research supported in part by NSF grant DMS-8908125     

Anatomy of relativistic energy corrections in light molecular systems

Relativistic energy corrections which arise from the use of the Dirac-Coulomb Hamiltonian, and the Gaunt and Breit interaction operators, plus Lamb-shift effects have been determined for the global minima of the ground electronic states of C₂H₆, NH₃, H₂O, [H,C,N], HNCO, HCOOH, SiC₂, SiH^? ₃, and H₂S, and for barrier characteristics for these molecular systems (inversion barrier of NH₃ and SiH^? ₃, barrier to linearity of H₂O, H₂S, and HNCO, rotational barrier of C₂H₆, difference between conformations of HCOOH (Z/E) and SiC₂ (linear/T-shaped), and isomerization barrier of HCN/HNC). The relativistic calculations performed at the Hartree-Fock and the highly correlated CCSD(T) levels employed a wide variety of basis sets. Comparison of the perturbational and the four-component fully variational results indicate that the Coulomb-Pauli Hamiltonian and the lowest order Hamiltonian of direct perturbation theory (DPT(2)) are highly successful for treating the relativistic energy effects in light molecular systems both at a single point on the potential energy hypersurface and along the surface. Electron correlation contributions to the relativistic corrections are relatively small for the systems studied, and are comparable with the 2-electron Darwin correction. Corrections beyond the Dirac-Coulomb treatment are usually rather small, but may become important for high accuracy ab initio calculations.     

中能重离子碰撞中晕核反应动力学

基于同位旋相关量子分子动力学研究了中子晕核和质子晕核的核反应动力学，着重研究了松散的晕结构对于重离子碰撞中的碎裂和动量耗散中的特殊作用. 为了突出晕核松散结构在反应动力学中的特殊作用. 同时计算了在完全相同入射道条件下相等质量稳定弹核引起核反应. 通过对晕核和稳定核核反应动力学结果的对比分析，发现晕核的松散结构对核反应动力学的作用和影响是重要的. 如这种松散结构明显的增加了碎裂多重性；相反, 减小了原子核阻止(动量耗散). 关键词： 中子晕核 质子晕核 重离子碰撞 核反应动力学     

Exponential Localization of Hydrogen-like Atoms in Relativistic Quantum Electrodynamics

We consider two different models of a hydrogenic atom in a quantized electromagnetic field that treat the electron relativistically. The first one is a no-pair model in the free picture, the second one is given by the semi-relativistic Pauli-Fierz Hamiltonian. We prove that the no-pair operator is semi-bounded below and that its spectral subspaces corresponding to energies below the ionization threshold are exponentially localized. Both results hold true, for arbitrary values of the fine-structure constant, e ², and the ultra-violet cut-off, Λ, and for all nuclear charges less than the critical charge without radiation field, Z _c  = e ⁻²2/(2/π + π/2). We obtain similar results for the semi-relativistic Pauli-Fierz operator, again for all values of e ² and Λ and for nuclear charges less than e ⁻²2/π.     

Molecular effects in ion-induced secondary electron spectra

The energy spectra of slow secondary electrons from a copper surface under bombardment with H⁺, H⁺₂, and H⁺₃ ions have been measured at an energy of 200 keV/atom. Distinct molecular effects are revealed in the ratios of the respective distribution curves for molecular ion and proton impact.     

Study of high energetic electrons emitted during heavy ion collisions

Double differential cross sectionsd ² σ/dΩdE were measured for high energetic electrons emitted in heavy ion collisions. Electrons were detected in the energy range of 60 keV-500 keV for various target projectile combinations 66≦Z _u =Z _t +Z _p ≦145 and projectile velocities between 7 % and 10 % of the speed of light. Clear evidence was found that these electrons stem from the united atom formed during the collision. Slope and height of the spectra are discussed with respect to the momentum distribution of strongly bound states (i.e. theL-shell) at momenta far above the mean value. In addition for the systems S, Ni, Br→Pb electrons were detected in coincidence withK x-rays of Pb. By this method the contribution of theK-shell of the combined system to the total spectrum could be separated. Binding energies of theK-shell were estimated by a slope comparison between the coincident and single spectrum. The resulting values are close to the united atom limit.     

Rigorous Aspects of the Relativistic One-Electron Two-Centre System

Several properties of the molecular Dirac operator for homonuclear diatomic systems with one electron are studied within the Born-Oppenheimer approximation. This includes the regularity of the electronic curves and a demonstration of bonding stability in relativistic H₂⁺.     

Semiempirical molecular orbital calculations of anisotropic 1H, 13C and 19F hyperfine coupling constants in hydrocarbon and fluorocarbon radicals

The anisotropic hyperfine coupling constants (AHCC) from the electron spin resonance (E.S.R.) spectra of a variety of atoms in organic radicals have been calculated by means of semiempirical molecular orbital wavefunctions in the INDO approximation. Hyperfine tensors involving ¹H, ¹³C and ¹⁹F nuclei are obtained for the ?H, ?H₃, CH₃?H₂, (CH₃)₃? hydrocarbon radicals, malonic acid radical, ?H₂F, ?F₂H, ?F₃ and CF₃?H₂ radicals. The calculated values are compared with available experimental, non-empirical and semiempirical values for these radicals. All integrals of the operator entering the electronic contributions have been evaluated over Slater type orbitals. The introduction of deorthogonalized wavefunctions gives generally better calculated results. In particular, the tensor components of the ¹⁹F AHCC are in good agreement with the experimental results without the necessity of readjusting the effective nuclear charges.     

Universal basis of two-center functions. test computations of certain diatomic molecules and ions

It is shown that the basis of two-center functions is universal. The dependence of the nuclei of atoms comprising a molecule on charges and on the intranuclear spacing is separated explicitly in the integrals used in analyzing diatomic molecules. The basis integrals constructed once permitted rapid and effective execution of computations for the ground state potential curves for a number of electron systems: H₂, He₂ ²⁺, HeH⁺, He₂, LiH, Li₂, HeB⁺, Be₂.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 11, pp. 74–79, November, 1986.     

Electron screening in the 7Be + p → 8B + γ reaction

We evaluate the effect of screening by bound electrons in the ⁷Be(p,γ)⁸B reaction, where the ⁷Be target contains bound electrons, in the framework of the adiabatic representation of the three-particle problem. A comparison with two other approximations (united atom and folding) is presented. A good agreement between the “united atom” approximation and the exact solution is found. We also discuss the screening corrections induced by two K-shell electrons on a ⁷Be target. The consequences of bound electron screening for ⁷Be and ⁸B solar neutrino fluxes are discussed.     

ENDOR and transferred hyperfine interaction of impurity rare-earth ions with nearest diamagnetic ions in crystals

The tetragonal Er³⁺ ion associated with the interstitial F^? ion along the [100] axis in CaF₂ is studied using ENDOR. The parameters of the transferred hyperfine interaction and of the nuclear Zeeman interaction of the surrounding fluorine ions are determined. Anomalously large values of the pseudo-nuclear Zeeman effect on the F^? nuclei are found. The theoretical analysis of these parameters is carried out in a frame of operator techniques in the theory of transferred hyperfine interactions. A number of useful relations for practical calculations of the values of the local field at ligand nuclei are reported.     

Non-Relativistic H2 +-Molecule in a Strong Magnetic Field

We show that under the influence of a strong uniform magnetic field the energy of the H₂⁺-ion at the 0-th order Born-Oppenheimer approximation goes over into that of the corresponding united atom limit, He⁺.     

High-precision evaluation of the magnetic moment of the helion

NMR spectra of samples containing a mixture of hydrogen deuteride HD with pressure of about 80 atm and helium-3 with partial pressure of about 1 atm are analyzed. The ratio of the resonance frequencies of the nuclei, F(³He)/F(H₂), is determined to be 0.761786594(2), which is equal to the magnetic moment of the helion (bound in a helium atom) in the units of the magnetic moment of a proton (bound in molecular hydrogen). The uncertainty of two digits in the last place corresponds to a relative error of ??[F(³He)/F(H₂)] = 2.6 × 10^?9. The use of the known calculated data on the shielding of nuclei in the helium-3 atom (??(³He) = 59924(2) × 10^?9) and on the shielding of protons in hydrogen (??(H₂) = 26288(2) × 10^?9) yields a value of ??(³He)/?? _p = ?0.761812217(3) for the free magnetic moment of the helion in the units of the proton magnetic moment.     

Clustering aspects of light exotic nuclei

The discovery of light nuclei with neutron halos has opened new perspectives for nuclear structure and a possibility to study genuine few-body aspects of matter. A number of borromean systems where the system is bound but where no binary subsystems are bound, are realized by nature in the context of nuclei,¹¹Li being the nucleus which has had most recent attention. Although a large number of calculations have addressed the detailed structure of the¹¹Li neutron halo, no single model has yet explained all the data presently available. This is in part due to uncertainties in then+⁹Li interaction. For⁶He, also a borromean system, where then+core interaction is known, the best three-body and reaction models succeed in reproducing the data. In the¹¹Li case, a major uncertainty concerns the effect of possible 1s intruder states.     

Adsorption and dissociation of O2 on CuCl(1 1 1) surface: A density functional theory study

The adsorption and dissociation of O₂ on CuCl(1 1 1) surface have been systematically studied by the density functional theory (DFT) slab calculations. Different kinds of possible modes of atomic O and molecular O₂ adsorbed on CuCl(1 1 1) surface and possible dissociation pathways are identified, and the optimized geometry, adsorption energy, vibrational frequency and Mulliken charge are obtained. The calculated results show that the favorable adsorption occurs at hollow site for O atom, and molecular O₂ lying flatly on the surface with one O atom binding with top Cu atom is the most stable adsorption configuration. The O-O stretching vibrational frequencies are significantly red-shifted, and the charges transferred from CuCl to oxygen. Upon O₂ adsorption, the oxygen species adsorbed on CuCl(1 1 1) surface mainly shows the characteristic of the superoxo (O₂⁻), which primarily contributes to improving the catalytic activity of CuCl, meanwhile, a small quantity of O₂ dissociation into atomic O also occur, which need to overcome very large activation barrier. Our results can provide some microscopic information for the catalytic mechanism of DMC synthesis over CuCl catalyst from oxidative carbonylation of methanol.     

Total nuclear photoabsorption cross sections in the region 150 < A < 190

The curves of the total gamma-absorption cross sections (σ_tot) in the E1 giant resonance energy range for the nuclei ¹⁵⁴Sm, ¹⁵⁶Gd, ¹⁶⁵Ho, ¹⁶⁸Er, ¹⁷⁴Yb, ¹⁷⁸Hf, ¹⁸⁰Hf, ¹⁸¹Ta, ¹⁸²W, ¹⁸⁴W, ¹⁸⁶W and ¹⁹⁷Au have been measured using the absorption method. Parameters of the Lorentz curves fitting the measured cross sections σ_tot are given. Quadrupole moments (Q₀) and nuclear deformation parameters (β) were obtained.For deformed nuclei in the ～ 155 < A < ～ 180 region a violation of the correlation between giant resonance widths (Γ) and nuclear deformation parameters was found. Γ₁ and Γ₂, the widths of the resonances corresponding to vibrations of nucleons along and across the nuclear deformation axis, were observed to decrease with the increase of A which could be accounted for by the presence of an N = 108 subshell.     

Collective clusterization in excited light nuclear systems

A new cluster decay process is proposed for the complex, intermediate mass fragments or “clusters” emitted in low energy nuclear reactions forming the excited light (A _CN ^* ～ 60) and medium mass (A _CN ^* ～ 110) nuclear systems. The complex fragments are shown to arise as multiple clusters of masses less than ～20 in medium mass nuclei or as complete mass spectra in light nuclei. For ¹¹⁶Ba^*, ¹²C decay is still shown to be a preferred decay. The calculations for fragment production cross sections and total kinetic energies of fragments are presented for reactions leading to hot ⁵⁶Ni and ¹¹⁶Ba nuclei.     

Collective gyromagnetic ratio from density dependent hartree-fock calculations: (II). Odd nuclei

The collective gyromagnetic ratio and moment of inertia of deformed odd-proton and oddneutron axially symmetric nuclei have been calculated in the cranking approximation using wave functions obtained with the Skyrme force SIII. Good agreement with experiment is found for g_R. Our parameter-free cranking results are better than those of Prior, Boehm and Nilsson where effective charges were used. The cranking formula leads to better results than the projection method (in which one simply takes the expectation value of the relevant operator in the deformed HF ground state, neglecting corrections of relative order 1/〈J²〉. In particular, the cranking results follow nicely the exceptionally large/small g_R for the odd-proton/neutron nuclei around mass 153–167.     

Diffraction scattering of Λ 3 H and Λ 6 He hypernuclei on nuclei with allowance for edge diffuseness, the structure of hypernuclei, and multiple-scattering effects

General formulas for the amplitudes of the diffraction scattering of two-and three-cluster loosely bound nuclei on spherical nuclei for an arbitrary dependence of the profile functions on the impact parameter are represented in a form that is convenient for calculations. The differential cross sections for the elastic scattering of _Λ ³ H and _Λ ⁶ He hypernuclei and the total cross sections are obtained with allowance for the diffuseness of the target-nucleus edge, the binding energy of incident hypernuclei, the ranges of nuclear forces between the clusters in the hypernuclei, and multiple (double and triple) scattering. Changes in the behavior of the cross sections in response to a transition from the two-cluster to the three-cluster model of the aforementioned nuclei are revealed.