SF6电子动量谱学研究中干涉效应的观测

利用非共面对称的高效率(e,2e)电子动量谱仪测量了SF₆分子外价分子轨道的二维电子能量- 动量密度谱. 通过理论计算与实验结果的比较,发现B3LYP密度泛函理论计算结果可以较好地解释实验测量的轨道电子动量分布. 此外,对于最外层的4个来自F2p孤对电子贡献的非键分子轨道,实验上观测到非常明显的多中心干涉图样.     

(e,2e) Spectroscopy of ethane

The 400-eV and 1200-eV non-coplanar symmetric (e, 2e) reaction has been used to measure the momentum distributions of electrons in the individual valence orbitals of ethane as well as to measure the complete separation energy spectra in the valence region. The shapes and relative magnitudes of the momentum distributions agree well with those calculated using the plane wave off-shell impulse approximation and double zeta basis molecular orbital wave functions. The ground state of C₂H₆⁺ is shown to be 1e_g^?1, with the vertical ionization potential being 12.25 ± 0.1 eV. Considerable structure due to configuration interaction is observed in the separation energy region 29–55 eV. Much of this structure can be assigned to the 2a_1g orbital.     

Chemisorption and decomposition reactions of oxygen-containing organic molecules on clean Pd surfaces studied by UV photoemission

We have used uv photoeinission (primarily at a photon energy hv = 40.8 eV) to study chemisorption and decomposition reactions of small oxygen-containing organic molecules on clean polycrystalline Pd surfaces at 120 and 300 K. These molecules include methanol (CH₃OH), dimethyl ether (CH₃OCH₃) formaldehyde (H₂CO), acetaldehyde [H(CH₃)CO], and acetone [(CH₃)₂CO]. Chemisorption bonding of these molecules to the Pd surface occurs primarily through the lone-pair orbitais associated with the oxygen atoms, as evidenced by chemical bonding shifts of these orbitais toward larger electron binding energy relative to the other adsorbate valence orbitals. At 300 K all the molecules studied decompose on the surface, resulting in chemisorbed CO. Since chemisorbed (as well as condensed) phases of some of these molecules (CH₃OH and H(CH₃)CO) are observed at low temperature, the decomposition to CO is a thermally-activated reaction. The observed orbital shifts associated with chemisorption bonding are used to make rough estimates of interaction strengths and chemisorption bond energies (within the framework of Mulliken's theory of electron donor-acceptor complexes as applied to chemisorption by Grimley). The resulting heats of chemisorption are consistent with the observed surface reactions.     

Trend of shape resonance-induced features in the angular distribution parameter as a function of photon energy for carbon,silicon and germanium tetrac

The angular distribution parameter as a function of photon energy, β(hν), has been measured in the 13–27 e V range using synchrotron radiation for the five valence orbitais in silicon and germanium tetrachlorides. The results have been compared with those previously reported for carbon tetrachloride. In particular, the trend of shape resonanceinduced features has been followed along the valence isoelectronic series CCl₄-SiCl₄-GeCl₄ for the 1e and 2t₂ orbitals. As the atomic number of the central atom increases, the shape resonances move toward the threshold ionization energy for a particular molecular orbital.     

On the kinematics of (e, e′p) reactions

The problem of interpreting experimental data on quasielastic electron scattering on nuclei in A(e, e′p)(A?1) reactions is considered. It is shown that the existing discrepancies in experimental data on the reaction ⁴He(e, e′p)T are associated with the fact that the residual-nucleus momentum p _m as determined from the law of energy-momentum conservation cannot be treated as that which is equal to the momentum p of the primary intranuclear nucleon. Under the assumption that the momentum transferred from the electron to the intranuclear nucleon is redistributed during the divergence of the products of the (e, e′p) reaction in question, the method for extracting p is modified by introducing a kinematical correction, whereby the situation is considerably improved. For a first approximation, the correction can be evaluated on the basis of data on A(e, e′) inclusive reactions. The argument behind this evaluation is illustrated by considering the example of the reaction ⁴He(e, e′p)T.     

Heavy ion e+e− pairs to all orders in Zα

The heavy ion cross section for continuum e⁺e^? pair production has been calculated to all orders in Zα. Comparison is made with available CERN SPS and RHIC STAR data. Computed cross sections are found to be reduced from perturbation theory with increasing charge of the colliding heavy ions and for all energy and momentum regions investigated. Au or Pb total cross sections are reduced by 28% (SPS), 17% (RHIC) and 11% (LHC). For very high energy (E _e ⁺, E _e ^?>3 GeV) forward pairs at LHC the reduction from perturbation theory is a bit larger (17%). Use of zero degree calorimeter triggering (and thus small impact parameter weighting) makes impact parameter representation of exact pair production useful. Preliminary exact calculations in the zero impact parameter limit show a much larger reduction from perturbation theory (about 40%) at both RHIC and LHC.     

Electronic structure of binary zirconium compounds: Cluster calculations using different molecular orbital methods

Cluster calculations of the electronic structure and charge distribution in the refractory compounds ZrX(X = C, N, O) and ZrO₂ have been performed using different molecular orbital methods; a semiempirical LCAO model based on the Mulliken-Wolfsberg-Helmholz approximation, and the Hartree-Fock-Slater model in both the Discrete Variational X_α and Multiple Scattering X_α versions. The main features of chemical bonding are discussed and illustrated by contour level diagrams of some bonding molecular orbitais of the valence band. Finally, the results are compared with X-ray emission and X-ray photoelectron spectra, and also with band structure calculations.     

Momentum distributions and ionization potentials for the valence orbitals of hydrogen fluoride and hydrogen chloride

The binding-energy spectra and momentum distributions for the valence orbitais of HF and HCI have been obtained at 1200 and 400 eV using (e, 2e) spectroscopy with symmetric kinematics For HC1, the strength of the innermost valence-orbital (4cr) is found to be significantly split among several ion~states in the range 20ú41 eV The corresponding orbital (2G) in HF is, however, not significantly split among ion states The measured momentum-distributions are compared with the results of several calculations of at least double-zeta quality, as well as with a one-particle Greenæs function calculation of the generalized overlap amplitude (GOA) Agreement in shape is quite good for the innermost orbitais, but for the ii and outer a orbitais of HF, the momentum distributions calculated directly from the molecular orbitais are significantly more extended in momen- tum space than are the measured distributions The Greenæs function calculations give momentum distributions in reasonable agreement with the data, and pole-strengths for transitions which are in qualitative agreement with the observed cross-sections     

Nuclear magnetic moments for J~π=2_1~+ state of ~(10)Be with ab initio Monte Carlo shell model calculation

The magnetic moment of 2+1 state for 10Be are calculated and investigated in terms of single particle orbits for protons and neutrons under the framework of ab initio Monte Carlo shell model method in an emax = 3 model space. The reduced matrix elements of orbital and spin angular momentum are evaluated. It is found that the orientations of orbital angular momentum in diferent single particle orbits are consistent. Conversely,the orientations of spin in diferent single particle orbits tend to be chaotic. The nuclear magnetic moment of 2+1 state for 10Be is obtained as 1.006N and is discussed in regards to the contribution of orbital and spin angular momentum both for protons and neutrons. The corresponding g-factor is also given.     

Valence shell momentum distributions,binding energies,and calculated wavefunction evaluation for H2S by binary (e,2e) spectroscopy

We report preliminary results on the binding energy spectrum and molecular orbital momentum distributions of H₂S as measured by binary (e,2e) spectroscopy at 400 eV. Extensive final ion state structure associated with ionization from the inner valence molecular orbital of H₂S is observed. Three momentum distribution calculations for H₂S using basis sets of varying complexity show a better fit than in H₂O (J. Electron Spectrosc. $\text{11}$ (1977) 205) for a given quality of basis set.     

e+e− → γ + Hadrons

We give the spectrum in momentum and angle of directly produced γ's in e⁺e^? → γ + hadrons, and show that in QCD if p_⊥² of the recoil hadron jet relative to the photon is large, the leading logarithmic corrections to the lowest order result are absent. This process is therefore of great value in learning whether QCD actually governs quark dynamics.     

The hypothesis of statistical jet evolution confronted withe + e − annihilation data

We describe the processe ⁺ e ^?→ hadrons in a “dynamical” phase space, where energy and momentum are quantised in a volume, which expands with velocity of light in a sequence of discrete time steps. Our hypothesis of statistical evolution which is based on an appropriate application of the equipartition principle, determines uniquely the distribution over the resolvable states in this dynamical phase space and leads to a branching process. Neglecting all degrees of freedom except energy and momentum, and restricting to final state pions we arrive at a minimal model with no other parameters thanh, c andm _π. We compare this model in detail with data on multiplicities, inclusive spectra and energy-energy correlations; new energy flow measurements will be proposed. The low energy region (1<W<5 GeV) may provide a clue on the role of color as a new degree of freedom.     

Saturation of counterterms by resonances inK →πe + e − decays

The decaysK ⁺→π ⁺ e ⁺ e ^?,K _S→π ⁰ e ⁺ e ^? andK _L→π ⁰ e ⁺ e ^? are reinvestigated within the framework of chiral perturbation theory. The counterterms induced by strong, electromagnetic and weak interactions are determined assuming the resonance exchange. The weak deformation model, the factorization model and the largeN _c limit are used to create a weak Lagrangian. It is found that the results of the first two approaches depend on theH ₁ coupling, defined in the effective chiral Lagrangian of theO(p ⁴) order. The set of parameters used in the extended Nambu and Jona-Lasinio model can accommodeteK ⁺→π ⁺ e ⁺ e ^? decay rate within the factorization approach. The CP violatingK _L→π ⁰ e ⁺ e ^? decay rate is discussed.     

Stable silicon‐centered localized singlet 1,3‐diradicals XSi(GeY2)2SiX: theoretical predictions

Some localized singlet 1,3‐σ‐diradicals, XSi(GeY₂)₂SiX, (X = H, CH₃, SiH₃, C(CH₃)₃, NH₂ for X = F; Y = H, CH₃, OH, NH₂, SiH₃ for X = H) are theoretically designed by the orbital phase theory, the density functional theory (DFT) calculations , the second order Møller–Plesset perturbation theory (MP2), and the complete active space self‐consistent field (CASSCF) methods. The silicon‐centered singlet diradicals are more stable than the lowest triplets and than the bicylic σ‐bonded isomers if the isomers exist. The most stable singlet diradicals are not the π‐type diradicals, but the σ‐type diradicals where the radicals interact with each other through the Si? Ge bonds in the four‐membered rings. Copyright © 2007 John Wiley & Sons, Ltd.     

Electronic excitation in phosphorus-containing molecules. II. Inner shell electron energy loss spectra of PF5, OPF3 AND OPCl3

Electron energy loss Spectroscopy has been used to obtain the inner shell excitation spectra of PF₅, OPF₃ and OPCl₃ in the P 2p,2s (L-shell) region as well as in the respective ligand K shell (F 1s, O 1s) and L shell (Cl 2p and 2s) regions. The spectra are compared and contrasted with earlier reported spectra obtained on the trivalent phosphorus compounds (PH₃, PCl₃, PF₃ and P(CH₃)₃). The spectra were obtained using an impact energy of 2.5keV and a scattering angle of about 1°. The spectra reported here are typical of molecules with electronegative ligands in that the discrete portions of the spectra show strong transitions to virtual molecular orbitais. In addition, intense features are observed at or just beyond the ionization edge attributable to transitions to trapped inner well states, while broad features further into the continuum can be ascribed to σ^*(P—L) shape-resonances (L = ligand). This resonance assignment was supported by a comparison with the corresponding spectra for PF₃ and PCl₃.     

Systematics of diatomic molecular transition moments: Encouraging progress—II

Literature absolute transition moments for A-X(0-0) bands have been compiled and used to obtain “best” values of R_e for some 90 transitions. Correlations were sought between R_e and various molecular parameters such as multiplicity, average internuclear separation, etc. None was found. The A-X (and related) R_e have been plotted for isoelectronic molecules against the nuclear charge difference and fitted with simple curves which seem to approach the R_e axis with zero slope. Both of these results are in accord with theory. The concept of isovalence has been clarified to allow for the orbital structure of molecules. It appears that the heavier of two isovalent hydrides has the greater R_e. Graphs of R_e for groups of isovalent molecules can be fitted with simple curves.     

Polarization amplitudes fore + e − →W + W − ande + e − →ZZ

The main purpose of this work is to study the three weak boson vertex. We give explicit formulae for all polarization amplitudes of the processese ⁺ e ^? →W ⁺ W ^? ande ⁺ e ^? →ZZ, with arbitrary couplings between the various intermediate vector bosons. Using these expressions we discuss possible signatures ofC, P andT violation in the three vector boson coupling, as well as the effects of anomalous magnetic dipole and electric quadrupole moments ofW ^±. The amplitudes for the above processes in any SU(2) × U(1) and SU(2)_L × SU(2)_R × U(1) gauge theory are also given, while the special case of the Weinberg-Salam model is studied in detail.     

Heavy quark correlations ine + e − annihilations

In heavy quark jets the quark mass acts as a regulator of collinear singularities, making the quark momentum an infra-red safe variable in perturbative QCD. This allows a direct comparison of measured heavy hadron momentum spectra with perturbative calculations. We exploit the factorisation of heavy quark fragmentation to derive QCD predictions for momentum correlations between heavy hadrons produced ine ⁺ e ^? annihilations. We study the practical feasibility and model sensitivity of our approach using Monte Carlo simulations. Higher order perturbative corrections and contributions from non-perturbative effects are found to be at the level of 10%.     

New measurements and analysis of the far-infrared spectrum of CH2DOH in the lowest torsional vibrational state (e0)

In this work the far infrared (FIR) absorption spectrum has been measured for the asymmetrically mono deuterated Methanol (CH₂DOH) species in the wavenumber range of 15–1200 cm⁻¹ better accuracy and signal/noise ratio than known before. Assignments have been made for b-type transitions in the lowest lying torsional vibrational state trans-(e₀) for a wide range of rotational angular momentum. The assignments have been rigorously confirmed by the residual loop defect methods. The ^rR–branch wavenumbers are analyzed by the usual state dependent expansion parameters and the Q-Branch origins. These origins have been used to calculate the torsional and torsional-rotation interaction contributions. These findings are in good agreement with predicted from the Hamiltonian model described in recent publications. A large number of assignments have also been made in the millimeter wave spectrum recorded earlier and thereby evaluated the asymmetry splitting parameters for 4 different axial rotational angular momentum quantum numbers. The analysis and interpretation of the spectra are reported. New assignments for about 260 transitions are included the text and a catalog of about 1500 transitions belonging to the e₀ species is prepared (Appendix 1) and is made available through the open server in “Research Gate” and will be freely available to others.