Electronic structure of the radicals NF and NCl. III. The radiative lifetimes of the bΣ and aΔ states

The radiative lifetimes of the b¹Σ⁺ and a¹Δ states have been evaluated by perturbation expansions including X³Σ⁻, a¹Δ, b¹Σ⁺, 1^3,1Π, 2^3,1Π, 2³Σ⁻ and 2¹Σ⁺ states. All wavefunctions result from large MRD CI calculations. The b—X transition is dominated by the parallel transition moment; it is found to be much stronger than the a—X transition. The calculated radiative lifetimes of τ(¹Σ⁺)=18 ms, τ(¹Δ)=2.2 s for NF and τ(¹Σ⁺)=2.5–3.5 ms for NCl are in good accord with corresponding experimentally deduced values. The lifetime for the a¹Δ state in NCl is found to be τ(¹Δ)=1.1 s, ie. much longer than derived from a recent experiment. Its magnitude is consistent with the τ(b¹Σ⁺)/τ(a¹Δ) ratio of similar systems and with the decrease in lifetime from NF to NCl and is thus believed to be quite reliable. A detailed analysis of all contributions of the perturber states to the transition mechanism is made and comparison with the related data in SO, O₂ and S₂ is undertaken. The b-a transition probability dominated by the quadrupole transition is fairly constant in all the systems in the order of A = 0.013 (NF) - 0.0013 (S₂) s⁻¹.     

Complete assignment of 1H and 13C NMR data of pravastatin derivatives

The complete ¹H and ¹³C NMR data of 27 pravastatin derivatives are presented. Assignment was achieved by use of 1D and 2D NMR experiments (selective 1D NOE, COSY, NOESY, HSQC, HMBC). Copyright © 2008 John Wiley & Sons, Ltd.     

Integrated production and distribution scheduling with lifespan constraints

We consider an integrated production and distribution scheduling problem in a make-to-order business scenario. A product with a short lifespan (e.g., perishable or seasonal) is produced at a single production facility with a limited production rate. This means that the product expires in a constant time after its production is finished. Orders are received from a set of geographically dispersed customers, where a demand for the product and a time window for the delivery is associated with each customer for the planning period. A single vehicle with non-negligible traveling times between the locations is responsible for the deliveries. Due to the limited production and distribution resources, possibly not all customers may be supplied within their time windows or the lifespan. The problem consists in finding a selection of customers to be supplied such that the total satisfied demand is maximized. We extend the work by Armstrong et al. (Annals of Operations Research 159(1):395–414, 2008) on the problem for fixed delivery sequences by pointing out an error in their branch and bound algorithm and presenting a corrected variant. Furthermore, we introduce model extensions for handling delays of the production start as well as for variable production and distribution sequences. Efficient heuristic solution algorithms and computational results for randomly generated instances are presented.     

Stability analysis of phase fitted variational integrators

In the present work, we discuss the benefits, limitations and restrictions for the high order phase fitted variational integrators, derived specifically for the numerical integration of systems with oscillatory solutions. To do that, we study linear stability properties of these methods using the eigenvalues of the amplification matrix. The obtained stability region verifies their good behavior, when used for the numerical solution of highly oscillatory problems. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)