Recent advances in electronic structure theory and their influence on the accuracy of ab initio potential energy surfaces

Recent advances in electronic structure theory and the availability of high speed vector processors have substantially increased the accuracy of ab initio potential energy surfaces. The recently developed atomic natural orbital approach for basis set contraction has reduced both the basis set incompleteness and superposition errors in molecular calculations. Furthermore, full CI calculations can often be used to calibrate a CASSCF/MRCI approach that quantitatively accounts for the valence correlation energy. These computational advances also provide a vehicle for systematically improving the calculations and for estimating the residual error in the calculations. Calculations on selected diatomic and triatomic systems will be used to illustrate the accuracy that currently can be achieved for molecular systems. In particular, the F+H2 yields HF+H potential energy hypersurface is used to illustrate the impact of these computational advances on the calculation of potential energy surfaces

Non-unitary Evolution of Quantum Logics

In this work we present a dynamical approach to quantum logics. By changing the standard formalism of quantum mechanics to allow non-Hermitian operators as generators of time evolution, we address the question of how can logics evolve in time. In this way, we describe formally how a non-Boolean algebra may become a Boolean one under certain conditions. We present some simple models which illustrate this transition and develop a new quantum logical formalism based in complex spectral resolutions, a notion that we introduce in order to cope with the temporal aspect of the logical structure of quantum theory