Rank,covering number and a simple spectrum

For a dynamical system (X, B, T, μ) we investigate the connections between metric invariants, the rankr(T) and the covering numberF ^*(T) and a spectral property for having a simple spectrum. Given a positive integerr≥2, a real numberb, 0<b<1 such thatr·b≥1, we construct examples of systems withr(T)=r, F ^*(T)=b and having a simple spectrum.     

Comment on breakup densities of hot nuclei

In [V.E. Viola et al., Phys. Rev. Lett. 93 (2004) 132701, D.S. Bracken et al., Phys. Rev. C 69 (2004) 034612] the observed decrease in spectral peak energies of IMFs emitted from hot nuclei was interpreted in terms of a breakup density that decreased with increasing excitation energy. Subsequently, Raduta et al. [Ad. Raduta et al., Phys. Lett. B 623 (2005) 43] performed MMM simulations that showed decreasing spectral peaks could be obtained at constant density. In this Letter we point out that this apparent inconsistency is due to a selective comparison of theory and data that overlooks the evolution of the fragment multiplicities as a function of excitation energy.     

Theoretical study of PO and PO−

The diatomic systems, PO and PO^– are studied, using numerical Hartree-Fock (NHF) and coupled-cluster calculations. The latter employs a hybrid NHF and Slater orbital basis set. Highly accurate CCSD methods predict bond lengths accurate to <0.004 Å and frequencies to 60 cm^–1. In addition the electron affinity of PO is computed to be 0.89 eV compared to an experimental value of 1.09±0.01. Comparisons are made with SCF and MBPT(2) results for PO⁺ using conventional basis sets.Dedicated to Professor J. Koutecký on the occasion of his 65th birthdayGuggenheim Fellow     

Ein Computerverfahren für die Massenspektrometrische Untersuchung Organischer Proben bei Fraktionierter Direktverdampfung

A procedure is described for use of an on-line digital computer to acquire and process low resolution mass spectra obtained by a fractionated evaporation technique. The procedure generates unambiguous spectra from uniform solid or liquid organic substances, and characteristic spectra from multicomponent organic solid or liquid samples. The system is realised with minimal hardware configuration.     

Ab initio study of a purine nucleoside: Adenosine

The ab initio SCF LCAO-MO method is used to compute the main electronic properties of a purine nucleoside, adenosine, in two specific conformational arrangements (3′-endo conformation of the ribose, gt orientation of the extracyclic CH₂OH group, anti orientation of the base with respect to the sugar and 3′-endo conformation of the ribose, gg orientation of the extra-cyclic CH₂OH group, syn orientation of the base with respect to the sugar). The results are compared with those performed for the isolated component fragments, adenine and 3′-endo riboses.     

Tautomerism and the spectroscopic properties of some 4,6-disubstituted pyrimedines

Tautomerism of some 4,6-disubstituted pyrimidines (with the electron-donor groups such as OH, SH and NH₂) is discussed with regard to their electronic absorption spectra. The spectra of different tautomeric forms of the molecules are satisfactorily interpreted by means of the Pariser—Parr—Pople type of calculations.     

Water environmental effect on tautomeric equilibria of 2- and 4-oxopyridines. A CNDO/2 study

The supermolecule approach is proposed to evaluate the shift of the tautomeric equilibrium of a molecule when going from the vapour phase to water solution. According to the model, a comparison of the stabilization (hydration) energies of different tautomers of a molecule surrounded by water molecules predicts changes in tautomeric equilibrium upon solvation. An application of the model (within the CNDO/2 method) to 2- and 4-oxopyridine shows that the lactam tautomers of the molecules are more stabilized by water molecules than the corresponding lactim forms by about 7–8 kcal/mole.