A compact configuration interaction wavefunction for the helium atom and the hydride ion

Using expansion functions $\text{Φ}{}_0\text{and}\text{{}\text{G}{}^{\mathrm{+}}{}_{\mathrm{k}}\text{Φ}{}_0\text{},}\text{where}\text{{}\text{G}{}^{\mathrm{+}}{}_{\mathrm{k}}\text{Φ}{}_0\text{}}$ is approximately strongly orthogonal to Φ₀, the self-consistent determinant, a correlated wavefunction for the helium atom and the hydride ion is presented. Using only one of these functions an energy of ?2.89731 au is obtained, for the helium atom and -0.519820 au for the hydride ion. The wavefunction is compact and is composed entirely of gaussians and correlated gaussians.     

Band structural properties of MoS2 (molybdenite)

Semiconductivity and superconductivity in MoS₂ (molybdenite) can be understood in terms of the band structure of MoS₂. We present here the band structural properties of MoS₂. The energy dependence of n_eff and ε_xeff is investigated. Using calculated values of n_eff and ε_xeff, the Penn gap has been determined. The value thus obtained is shown to be in good agreement with the reflectivity data and also with the value obtained from the band structure. The Ravindra and Srivastava formula has been shown to give values for the isobaric temperature gradient of $\text{E}{}_{\mathrm{G}}\text{[}\text{(?E}{}_{\mathrm{G}}\text{?T)}{}_{\mathrm{P}}\text{]}$, which are in agreement with the experimental data, and the contribution to $\text{(}\text{?E}{}_{\mathrm{G}}\text{?T)}{}_{\mathrm{P}}$ due to the electron lattice interaction has been evaluated. In addition, the electronic polarizability has been calculated using a modified Lorentz-Lorenz relation.     

Evidence of an induced polariton branch in CuCl by hyper-Raman scattering

We study the renormalization of the dispersion of excitonic polaritons, induced by a strong light source at frequency ω_l. Since biexcitons with energy E_Bi show a giant oscillator strength, this renormalization effect is located around frequencies Ω such as $\text{h}\text{?}\text{Ω +}\text{h}\text{?}\text{ω}{}_{\mathrm{l}}\text{= E}{}_{\mathrm{Bi}}$. It gives rise to an induced polariton branch, the dispersion of which depends on the frequency of the exciting light source. It manifests itself through additional emission lines in hyper-Raman scattering processes.     

Measurement of the background energy content of Nd-glass picosecond pulses with saturable absorbers

The background energy content of a mode-locked Nd-glass laser is determined with photodetectors and saturable absorbers. By comparing the signal height of a fast detector with the readout of an integrating energy meter the noise energy E_u2 outside the rise-time of the fast detector is measured. The background energy E_u1 within the rise-time is analysed by transmission measurements through two subsequent absorber cells. The obtained mean background to pulse energy (and intensity) ratios of ( and indicate a high degree of mode-locking.     

Kinetic theory of dense fluids. III. Density dependence of transport coefficients for dense gases

The viscosity coefficient obtained in a previous paper of this series is calculated as a function of density by developing the N-particle collision operator into a dynamic cluster expansion. The excess transport coefficient Δη is given in an exponential form,

$\text{Δν=ν}{}_0\text{exp}\text{∑}\text{l=1}\text{∞}\text{β}{}_{\mathrm{l}}\text{n}{}^{\mathrm{l}}\text{?1}$

where η₀ is the two-body Chapman-Enskog result for the transport coefficient, n is the density, and β_l is a density-independent quantity consisting of connected cluster contributions of (l + 2) particles. Therefore, the leading term β₁ consists of connected three-body cluster contributions. The excess shear viscosity coefficient is calculated for a monatomic hard-sphere fluid by computing β_l up to the three-body contributions and the result is compared with the molecular dynamics result by Ashurst and Hoover and also with the experimental data on Ar at 75°C. In spite of the crudity of the potential model used and the approximations made the agreement is good. The result can be improved if l-body clusters (l ? 4) are included in the calculation. The thermal conductivity coefficient can be obtained in a similar form by using exactly the same procedure used for the viscosity coefficient.     

The reaction 55Mn(d, t)54Mn

Neutron pick-up cross sections and vector analyzing powers have been measured for the reaction ⁵⁵Mn($\text{d}$, t)⁵⁴Mn at 17 MeV. The mixture of $\text{p}{}_{\mathrm{<mtext>1</mtext><mtext>2</mtext>}}$ to $\text{p}{}_{\mathrm{<mtext>3</mtext><mtext>2</mtext>}}$ transfer to the low-lying l_n = 1 states has been found. Evidence of the $\text{f}{}_{\mathrm{<mtext>7</mtext><mtext>2</mtext>}}$ hole nature of several strong l_n = 3 states above 1 MeV has been obtained.     

Absolute electron-proton cross sections at low momentum transfer measured with a high pressure gas target system

Absolute differential cross sections for elastic electron-proton scattering have been measured in a four-momentum transfer range up to 1.4 fm^?2. Using a high pressure gas target system, we have obtained highly accurate data with a small normalization error of 0.5%. The electromagnetic form factors G_E and G_M have been extracted and the rms charge radius has been determined to be $\text{〈r}{}^2{}_{\mathrm{<mtext>E</mtext>}}\text{〉}{}_{\mathrm{<mtext>p</mtext>}}{}^{\mathrm{<mtext>1</mtext><mtext>2</mtext>}}\text{= 0.862±0.012}\text{fm}$. The shape of the isovector spectral function near threshold shows a significant non-resonant contribution of the two-pion state. This enhancement is so strong that the derivative at q² = 0 differs considerably from the usual vector meson dominance model value. This result is in good agreement with theoretical predictions.     

Scaling function for two-point correlations with long-range interactions to order 1/η

The two-point correlation function ? (q, ξ) is calculated in the critical region of momentum space q in terms of a suitable correlation lenght ξ, by means of perturbation expansion to order 1/n, for an n-vector system with long-range interactions decaying as $\text{|}\text{R}\text{/a|}{}^{\mathrm{?(d\; +\; \sigma )}}$, for $\text{|}\text{R}\text{/a|}\text{a}\text{?}\text{1}$, where a is the spacing on a d-dimensional lattice, σ < d < 2σ and 0 < σ ? 2 ? η_SR. The calculations are done in zero field for T ? T_c. Explicit expansions for long-range propagators are developed for $\text{σ « 1}$ and for the neighborhood of σ ? 2 ? η_SR, in terms of which a universal, cut-off independent scaling function is obtained over the whole range of $\text{x = |}\text{q}\text{| ξ}$, and it is shown that the amplitude of the correlation-length dependence of the susceptibility becomes a universal parameter. Both the exponents and the coefficients of the expansion for fixed q as $\text{(T ? T}{}_{\mathrm{<mtext>c</mtext>}}\text{)}\text{T}{}_{\mathrm{<mtext>c</mtext>}}\text{→0}$ are calculated explicitly. The former are shown to require the validity of the operator-product expansion and explicit logarithmic correction terms are obtained for $\text{d = d}{}^1\text{= 3σ/2}$. For these and other dimensionalities, the coefficients are shown to be finite functions of d and σ. The correction to the Ornstein-Zernike form is given explicitly, with non-integer powers of x that have finite coefficients.     

Stochastic saturation of three-drift-wave interaction at finite parallel wavelength

The interaction of three drift waves is considered at finite parallel wavelength. The coupling to ion sound waves has a profound effect on the saturation levels. For k_|L_n～ 1. turbulent amplitudes are of the magnitude $\text{eΦ?T}{}_{\mathrm{e}}\text{～}\text{1}\text{k}{}_{\mathrm{\perp }}\text{L}{}_{\mathrm{n}}$ as predicted by usual estimates, in contrast to previous studies neglecting this effect.     

An effective procedure to determine corrugation functions from atomic beam-diffraction intensities

A computational method is described, which, starting from given difraction intensities, approaches effectively the best-fit corrugation function $\text{ζ(}\text{R}\text{)}$. Because of the approximations involved, the procedure works well for smooth corrugations with amplitudes not exceeding ～10% of the lattice constant. The method rests on two crucial observations: (i) With the full knowledge of the scattering amplitudes $\text{A}{}_{\mathrm{G}}\text{= ¦A}{}_{\mathrm{G}}\text{¦}\text{exp}\text{(}\text{i}\text{?}{}_{\mathrm{G}}\text{)}$ (absolute values plus phases), the corrugation function can be calculated to a high degree of accuracy from $\text{ζ(}\text{R}\text{) = (2}\text{i}\text{k}{}_{\mathrm{i}}\text{)}{}^{\mathrm{?1}}$ In $\text{¦?ΣA}{}_{\mathrm{G}}\text{exp}\text{(}\text{i}\text{G·R}\text{)¦}$ which is derived easily from the hard corrugated wall scattering (HCWS) equation by approximating $\text{k}{}_{\mathrm{G}}$ by $\text{?}\text{k}{}_{\mathrm{i}}$ ($\text{k}{}_{\mathrm{i}}$ and $\text{k}{}_{\mathrm{G}}$ being the wavevectors of the incoming and diffracted beams, respectively), (ii) With only the $\text{¦A}{}_{\mathrm{G}}\text{¦'s}$ (or intensities) known, approximate solutions of the HCWS equation can be obtained with a rough estimate of the relative phases of only a few intense diffraction beams; the estimate is readily performed by investigating systematically a coarse mesh of phases. In this way, approximate corrugations are found with which a full set of phases can be generated, which allows the calculation of an improved ζ(R); this step is repeated in a loop, until optimum agreement between calculated and given intensities is obtained. The effectiveness of the procedure is demonstrated for three one-dimensional model corrugations described by several Fourier coefficients. The method is finally applied to the case of H₂ diffraction from the quasi-one-dimensional adsorbate corrugation Ni(110) + H(1 × 2).     

On the calculation of electron density of states in disordered metals

It is demonstrated that in a full nonlocal pseudopotential calculation of the density of states, the results from the standard formula, $\text{N(E) = N(E}{}_{\mathrm{<mtext>FE</mtext>}}\text{)k (}\text{?E}{}_{\mathrm{<mtext>k</mtext>}}\text{?k}\text{)}{}^{\mathrm{?1}}$, do not differ significantly from those using the Green-function method and are reliable for simple liquid metals, despite the fact that there is an uncertainty in treating E_k as a dispersion function.     

Two theorems on the level order in potential models

We study the potentials of the form U(r)=?r^?1+λV(r), $\text{(}\text{d}\text{d}\text{r}\text{)(}\text{r}{}^2\text{d}\text{V}\text{d}\text{r}\text{)?0}$, and show that the energy levels satisfy the inequalities $\text{E(N}{}_{\mathrm{c}}\text{, l)?E(N}{}_{\mathrm{c}}\text{, l+1)}$ to first order in λ, where N_c denotes the coulombic principal quantum number and l the angular momentum. Similarly for potentials $\text{U(r)=r}{}^2\text{+λV(r), (}\text{d}\text{d}\text{r}{}^2\text{)}{}^2\text{V(r)?0}$, we prove to first order in λ that $\text{E}\text{?}\text{(N}{}_{\mathrm{H}}\text{,}\text{l}\text{)?}\text{E}\text{?}\text{(N}{}_{\mathrm{H}}\text{,}\text{l}\text{+2)}$, where NH denotes the harmonic oscillator quantum number. In the latter case, we give also quantitative restrictions on the relative positions at the lth and (l+1)th states.     

Effective Hamiltonian for polyatomic linear molecules

The leading terms of an effective Hamiltonian for a linear molecule in a given vibrational state are presented up to κ¹⁰T_v order of magnitude, whereby higher-order l-dependent terms such as $\text{H}\text{?}{}_{12.0}$, $\text{H}\text{?}{}_{8.0}$, and $\text{H}\text{?}{}_{8.2}$ have been neglected because in spectroscopic application they are of minor importance. This Hamiltonian therefore includes all those l-type interactions which could contribute to the fitting procedure, within a vibrational state where one or more bending vibrations are excited.     

Unitary operators with discrete spectrum induced by measure preserving transformations

The purpose of this paper is to prove the following theorem.Theorem. Given a countable subset Λ on the circle K and an integer-valued function n(λ) on Λ, there exists a dynamical system with discrete spectrum (X,$\text{F}$,μ,T) such that Λ is the set of all eigenvalues of T and n(λ) is the multiplicity function of T if and only if there exist two systems of subgroups {G_i}_i∈N and $\text{{S}{}_{\mathrm{j}}\text{}}{}_{\mathrm{j\in M}}\text{(}\text{N}\text{??}{}_0\text{,}\text{M}\text{??}{}_0\text{)}$ of the circle such that Λ = G ∪ S and

$\text{n(λ)=}\text{∞}\text{for}\text{λ∈S,}\text{{i∈N; λ∈G}{}_{\mathrm{i}}\text{}}\text{for}\text{λ∈G?S,}$

where $\text{G =}\text{?}\text{i∈N}\text{G}{}_{\mathrm{i}}\text{, S =}\text{?}\text{j∈M}\text{S}{}_{\mathrm{j}}$.     

The effect of a non-minimally coupled scalar field upon classical thermodynamics

It is known that a scalar field that is non-minimally coupled to the geometry implies a varying gravitational “constant” G_eff, and hence a violation of the continuity equations, $\text{T}\text{?}{}^{\mathrm{ik}}{}_{\mathrm{;k}}\text{≠ 0}$, where $\text{T}\text{?}{}_{\mathrm{ij}}$ is the uncorrected energy-momentum tensor. This in turn upsets classical thermodynamics. 3he simplest resolution of this difficulty is to multiply all energetic quantities by $\text{G}{}_{\mathrm{<mtext>eff</mtext>}}\text{G}{}_{\mathrm{<mtext>N</mtext>}}$, where G_N is the newtonian gravitational constant. This modified thermodynamics is applied to the scalar-field version of the cosmological model of Zee, for which it is shown to cause restoration of the symmetry above some critical temperature T_c close to the Planck temperature. We also illustrate how the second law of thermodynamics is always obeyed, correcting a recent discussion by Davies.     

Bound state vibrational spectrum of the 3–9 atom-surface interaction

The potential $\text{V(z) =}\text{C}{}_9\text{z}{}^9\text{?}\text{C}{}_3\text{z}{}^3$ is a reasonable parametrization of the atom-surface interaction. We evaluate the discrete spectrum E_n of bound states for this potential with arbitrary coefficients C₉ and C₃. The resulting form in the WKB approximation is $\text{E}{}_{\mathrm{n}}\text{= ?D [1 ?}\text{(n +}\text{l}\text{2}\text{)}\text{L}\text{]}{}^6$, where L depends on the mass and D is the well depth. We find that the exact solution of the Schrödinger equation can be written in the same form, with n shifted slightly by an amount δ_n, which we calculate. The results are applied to the case of He near a NaF surface, in which the calculated eigenvalue spectrum agrees well with experimental values.     

The law of corresponding states for metals

Using the similarity of the effective potentials seen by ions in metals a reduced phonon equation of state is derived. It is shown that the melting point T_m(0) and the atomic volume Ω₀ at T = 0 K and at p = 0 are suitable macroscopic parameters for scaling ? and σ characterizing the interatomic potentials of metals having similar structures. The temperature and pressure dependence of thermodynamical quantities reduced with the above parameters are discussed and the results are compared with the experiment. It is shown that the pressure dependence of the reduced thermodynamic quantities can be described by the pressure dependence of the scaling parameters T_m(p) and Ω₀(p).The general form of the reduced equation of state (containing the electronic contributions as well) obtained gives that the reduced pressure is a universal function of the following reduced variables: the volume, temperature, de Broglie wavelength, Gibbs free energy of electrons $\text{3}\text{5}\text{zE}{}_{\mathrm{fo}}\text{?}$ (E_fo is the Fermi energy at T = 0 K) and depe of the valence z as well. It is shown that $\text{E}{}_{\mathrm{fo}}\text{?}$ is a function of $\text{Ω}{}_{\mathrm{o}}{}^{\mathrm{<mtext>?1</mtext><mtext>2</mtext>}}$ and $\text{(}\text{E}{}_{\mathrm{fo}}\text{/?}\text{)Ω}{}^{\mathrm{<mtext>1</mtext><mtext>2</mtext>}}$ is approximately constant within the same sub-group of the periodic table.     

The asymptotic S- to D-state ratio of the deuteron- and triton-wave function determined by empirical continuation of the 2H(d,p)3 tensor polarization

By continuing the ²H($\text{d}$, p)³H, E_d = 13.0 MeV tensor polarizations to the forward and backward transfer poles it was possible to determine the corresponding $\text{G}{}_2\text{G}{}_0$ values for the deuteron (0.0268 ± 0.0007) and triton (0.048 ± 0.007).     

Interference effects in 12C(p, γ)13N and direct capture to unbound states

Excitation functions of the capture reaction ¹²C(p, γ₀)¹³N have been obtained at θ_γ = 0° and 90° and E_p = 150–2500 keV. The results can be explained if a direct radiative capture process, E1(s and d → p), to the ground state in ¹³N is included in the analysis in addition to the two well-known resonances in this beam energy range $\text{[E}{}_{\mathrm{p}}\text{= 457(}\text{1}\text{2}{}^{\mathrm{+}}\text{)}$ and 1699 $\text{(}\text{3}\text{2}{}^{\mathrm{?}}\text{) keV]}$. The direct capture component is enhanced through interference effects with the two resonance amplitudes. From the observed direct capture cross section, a spectroscopic factor of C²S(l = 1) = 0.49 ± 0.15 has been deduced for the $\text{1}\text{2}{}^{\mathrm{?}}$ ground state in ¹³N. Excitation functions for the reaction ${}^{12}\text{C(p,γ}{}_1\text{p}{}^1\text{)}{}^{12}\text{C}$ have been obtained at θ_γ = 0° and 90° and E_p = 610–2700 keV. Away from the 1699 keV resonance the capture γ-ray yield is dominated by the direct capture process E1 (p → s) to the $\text{2366 (}\text{1}\text{2}{}^{\mathrm{+}}\text{) keV}$ unbound state. Above E_p = 1 MeV, the observed excitation functions are well reproduced by the direct capture theory to unbound states (bremsstrahlung theory). Below E_p = 1 MeV, i.e., E_p → 457 keV, the theory diverges in contrast to observation. This discrepancy is well known in bremsstrahlung theory as the “infrared problem”. From the observed direct capture cross sections at $\text{E}{}_{\mathrm{p}}\text{? 1 MeV}$, a spectroscopic factor of C²S(l = 0) = 1.02 ± 0.15 has been found for the $\text{2366 (}\text{1}\text{2}{}^{\mathrm{+}}\text{) keV}$ unbound state. A search for direct capture transitions to the $\text{3512 (}\text{3}\text{2}{}^{\mathrm{?}}\text{)}$and $\text{3547 (}\text{5}\text{2}{}^{\mathrm{+}}\text{) keV}$ unbound states resulted in upper limits of C²S(l = 1) ≦ 0.5 and C²S(l = 2) ? 1.0, respectively. The results are compared with available stripping data as well as shell-model calculations. The astrophysical aspect of the ¹²C(p, γ₀)¹³N reaction also is discussed.     

Eigenfunction expansions of operators admitting separation of an infinite number of variables

Let A_k be a self-adjoint operator in a Hilbert space H_k (k = 1, 2, …) and let $\text{L}$ be an operator of the form $\text{L}\text{= A}{}_{\mathrm{r}}\text{? 1 ? 1 ? … + 1 ? A}{}_2\text{? 1 ? 1 ? … + …}$ acting in the infinite tensor product $\text{?}\text{k=1}\text{∞}\text{H}{}_{\mathrm{k}}$. We construct the spectral theory of these operators. In particular, the expansion is generalized eigenvectors of this operator is constructed using the eigenvectors of the operators A_k.