Theoretical studies of solvent effects on nuclear spin-spin coupling constants

A theoretical study is presented of the effects of solvent molecular motion on nuclear spin-spin coupling constants. Solvent molecules are treated as point dipoles arranged around the solute molecule in a cubic closest packed arrangement. Average dipole moment vectors are given by a rotational Boltzmann average and the resulting perturbation is included in the Fock matrices. Calculations of nuclear spin-spin coupling constants were performed by self-consistent perturbation theory in the INDO (intermediate neglect of differential overlap) approximation of self-consistent-field molecular orbital theory. Calculated results are compared with the experimental data as well as the results of previous models.     

Absence of species doubling in finite-element quantum electrodynamics

In this Letter, it will be demonstrated explicitly that the finite-element formulation of quantum electrodynamics is free from fermion doubling. We do this by (1) examining the lattice fermion propagator and using it to compute the one-loop vacuum polarization on the lattice, and (2) by an explict computation of vector and axial-vector current anomalies for an arbitrary rectangular lattice in the Schwinger model. There it is shown that requiring that the vector current be conserved necessitates the use of a square lattice, in which case the axial-vector current is anomalous.     

Raman-shifted laser sources suitable for differential–absorption lidar measurements of ozone in the troposphere

Received: 21 January 1997/Revised version: 20 May 1997     

The thermodynamics of cluster formation in nucleation theory

We have derived a precise thermodynamic definition of the standard free energy to form a cluster which is used in nucleation theory. The results [Eq. (9)] have a form differing slightly from the form usually used in nucleation theory and show that the Lothe-Pound correction factor is based on a misconception concerning the standard states involved.     

Infinite-variate wide-sense Markov processes and functional analysis for bounded operator-forming vectors

Let p, q be arbitrary parameter sets, and let $\text{H}$ be a Hilbert space. We say that x = (xⁱ)_i?q, xⁱ ? $\text{H}$, is a bounded operator-forming vector (?$\text{H}$_F^q) if the Gram matrix 〈x, x〉 = [(xⁱ, x^j)]_i?q,j?q is the matrix of a bounded (necessarily ≥ 0) operator on $\text{l}{}_{\mathrm{q}}{}^2$, the Hilbert space of square-summable complex-valued functions on q. Let A be p × q, i.e., let A be a linear operator from $\text{l}{}_{\mathrm{q}}{}^2$ to $\text{l}{}_{\mathrm{p}}{}^2$. Then exists a linear operator ǎ from (the Banach space) $\text{H}$_F^q to $\text{H}$_F^p on $\text{D}$(A) = {x:x ? $\text{H}$_F^q, $\text{A〈x, x〉}{}^{\mathrm{<mtext>1</mtext><mtext>2</mtext>}}$ is p × q bounded on $\text{l}{}_{\mathrm{q}}{}^2$} such that y = ǎx satisfies y^j?σ(x) = {space spanned by the xⁱ}, 〈y, x〉 = A〈x, x〉 and $\text{〈y, y〉 = A〈x, x〉}{}^{\mathrm{<mtext>1</mtext><mtext>2</mtext>}}\text{(A〈x, x〉}{}^{\mathrm{<mtext>1</mtext><mtext>2</mtext>}}\text{)}{}^1$. This is a generalization of our earlier [J. Multivariate Anal.4 (1974), 166–209; 6 (1976), 538–571] results for the case of a spectral measure concentrated on one point. We apply these tools to investigate q-variate wide-sense Markov processes.     

Casimir self-stress on a perfectly conducting spherical shell

The Casimir stress on a perfectly conducting uncharged sphere, due to occurrence of fluctuations in the electromagnetic field, is calculated using a source theory formulation. Two independent methods are employed: we compute (1) the total Casimir energy inside and outside the sphere, and (2) the radial component of the stress tensor on the surface. It is necessary to exercise care in allowing the field points to overlap; a correct limiting procedure supplies a “cutoff” in the frequency integration. In spite of numerous technical improvements, the result of Boyer, that the self-stress is repulsive (and not attractive as Casimir hoped), is confirmed unambiguously. The magnitude of the Casimir energy of a sphere of radius a is found, by numerical and analytic techniques, to be $\text{E = (}\text{h}\text{?}\text{c}\text{2a}\text{)(0.09235)}$, also in agreement with the very recent result of Balian and Duplantier.     

Semiempirical determination of the atom-surface interaction

We discuss three methods of determining V(z), the lateral average (G = 0 Fourier component) of the atom-surface interaction, from the bound state spectrum found in beam scattering. One method uses the Rydberg-Klein-Rees technique, which yields the width of the potential (i.e., separation of classical turning points) as a function of energy. This method incorporates also the known asymptotic form V ～ ?C₃z^?3, whereC₃ is derived from the polarizability and dielectric function of atom and solid, respectively. The second method uses a hybrid potential, constructed from a Morse potential with shifted zero of energy connected to the asymptotic form,?C₃z^?3, requiring continuity of V and $\text{d}\text{V}\text{d}\text{z}$. The third potential is a Lennard-Jones 3–9 interaction. Results are presented for H and He scattering from LiF and NaF.