Towards standard methods for benchmark quality ab initio thermochemistry --- W1 and W2 theory

Two new schemes for computing molecular total atomization energies (TAEs) and/or heats of formation ($\Delta H^\circ_f$) of first-and second-row compounds to very high accuracy are presented. The more affordable scheme, W1 (Weizmann-1) theory, yields a mean absolute error of 0.30 kcal/mol and includes only a single, molecule-independent, empirical parameter. It requires CCSD (coupled cluster with all single and double substitutions) calculations in $spdf$ and $spdfg$ basis sets, while CCSD(T) [i.e. CCSD with a quasiperturbative treatment of connected triple excitations] calculations are only required in $spd$ and $spdf$ basis sets. On workstation computers and using conventional coupled cluster algorithms, systems as large as benzene can be treated, while larger systems are feasible using direct coupled cluster methods. The more rigorous scheme, W2 (Weizmann-2) theory, contains no empirical parameters at all and yields a mean absolute error of 0.23 kcal/mol, which is lowered to 0.18 kcal/mol for molecules dominated by dynamical correlation. It involves CCSD calculations in $spdfg$ and $spdfgh$ basis sets and CCSD(T) calculations in $spdf$ and $spdfg$ basis sets. On workstation computers, molecules with up to three heavy atoms can be treated using conventional coupled cluster algorithms, while larger systems can still be treated using a direct CCSD code. Both schemes include corrections for scalar relativistic effects, which are found to be vital for accurate results on second-row compounds.Comment: J. Chem. Phys., in press; text 30 pages RevTeX; tables 10 pages, HTML and PostScript versions both included Reason for replacement: fixed typos in Table II in proo

Hermitian Dirac Hamiltonian in time dependent gravitational field

It is shown by a straightforward argument that the Hamiltonian generating the time evolution of the Dirac wave function in relativistic quantum mechanics is not hermitian with respect to the covariantly defined inner product whenever the background metric is time dependent. An alternative, hermitian, Hamiltonian is found and is shown to be directly related to the canonical field Hamiltonian used in quantum field theory.Comment: 9 pages, final version, to appear in Class. Quant. Gra

On Galois-Division Multiple Access Systems: Figures of Merit and Performance Evaluation

A new approach to multiple access based on finite field transforms is investigated. These schemes, termed Galois-Division Multiple Access (GDMA), offer compact bandwidth requirements. A new digital transform, the Finite Field Hartley Transform (FFHT) requires to deal with fields of characteristic p, p \neq 2. A binary-to-p-ary (p \neq 2) mapping based on the opportunistic secondary channel is introduced. This allows the use of GDMA in conjunction with available digital systems. The performance of GDMA is also evaluated.Comment: 6 pages, 4 figures. In: XIX Simposio Brasileiro de Telecomunicacoes, 2001, Fortaleza, CE, Brazi

An alternative theoretical approach to describe planetary systems through a Schrodinger-type diffusion equation

In the present work we show that planetary mean distances can be calculated with the help of a Schrodinger-type diffusion equation. The obtained results are shown to agree with the observed orbits of all the planets and of the asteroid belt in the solar system, with only three empty states. Furthermore, the equation solutions predict a fundamental orbit at 0.05 AU from solar-type stars, a result confirmed by recent discoveries. In contrast to other similar approaches previously presented in the literature, we take into account the flatness of the solar system, by considering the flat solutions of the Schrodinger-type equation. The model has just one input parameter, given by the mean distance of Mercury.Comment: 6 pages. Version accepted for publication in Chaos, Solitons & Fractal