Electronic and vibrational linear and nonlinear polarizabilities of Li@C60 and [Li@C60]+

Electronic and vibrational nuclear relaxation (NR) contributions to the dipole (hyper)polarizabilities of the endohedral fullerene Li@C(60) and its monovalent cation [Li@C(60)](+) are calculated at the (U)B3LYP level. Many results are new, while others differ significantly from those reported previously using more approximate methods. The properties are compared with those of the corresponding hypothetical noninteracting systems with a valence electron transferred from Li to the cage. Whereas the NR contribution to the static linear polarizabilities is small in comparison with the corresponding electronic property, the opposite is true for the static hyperpolarizabilities. A relatively small, but non-negligible, NR contribution to the dc-Pockels effect is obtained in the infinite frequency approximation.     

Lasing properties of 3CN coumarins

In this report the effects of 3CN substitutions on the spectral luminescence and lasing properties of oxy- and diethylaminocoumarins are studied. In both classes of coumarins the CN group decreases the tuning region of the maximum lasing wavelengths: in aminocoumarine as a result of decreased intermolecular interaction with the solvents, and in the oxy- as a result of a shift in the equilibrium of protolytic reactions towards anion forms. As a result, the lasing efficiency of anion forms of 3CN oxycoumarins increases. The lasing properties of aminocoumarins decrease with the given substitutions, while the probability increases for the formation of nonplanar molecular conformations.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 6, pp. 103–106, June, 1988.     

Theoretical study of effects on lasing characteristics from T1-Ti absorption spectra for coumarins and benzoxazinones

Quantum-chemical methods (PNDO) are used to consider the changes in the triplettriplet absorption spectra on substitution and H-bonding for coumarins and benzoxazinones in the range 200–800 nm. This defines the ways of optimum excitation (lamp or laser) and explains how the excitation technique affects the lasing performance. The results agree well with the few measurements and are correlated with the lasing characteristics.Paper presented at the All-Union Conference on Population Inversion and Lasing on Transitions in Atoms and Molecules, Tomsk, 1986.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 6, pp. 98–103, June, 1988.     

Virtual atomic and molecular data centre

The Virtual Atomic and Molecular Data Centre (VAMDC, http://www.vamdc.eu) is a European Union funded collaboration between groups involved in the generation, evaluation, and use of atomic and molecular data. VAMDC aims to build a secure, documented, flexible and interoperable e-science environment-based interface to existing atomic and molecular data. The project will cover establishing the core consortium, the development and deployment of the infrastructure and the development of interfaces to the existing atomic and molecular databases. It will also provide a forum for training potential users and dissemination of expertise worldwide. This review describes the scope of the VAMDC project; it provides a survey of the atomic and molecular data sets that will be included plus a discussion of how they will be integrated. Some applications of these data are also discussed.