Search results for "TRIPLE"
showing 10 items of 506 documents
Photostability and Photoreactivity in Biomolecules: Quantum Chemistry of Nucleic Acid Base Monomers and Dimers
2008
The great potentials of high-level ab initio methods, in particular, the CASPT2//CASSCF protocol, are fully illustrated through: (i) the study of ultrafast energy relaxation in DNA/RNA base monomers, (ii) the intrinsic population mechanism of the lowest triplet state, and (iii) how bioexcimers can be considered as precursors of charge transfer and photoinduced reactivity. In order to describe these processes properly, the presence of conical intersections (CIs) and the topology of the involved pathways have to be determined correctly. Thus, in theoretical calculations the dynamic electronic correlation has to be considered. The accessibility of the CIs (or the seam of CIs) becomes crucial t…
Computer Modeling of Luminescence in ABO3 Perovskites
2001
ABSTRACTWe suggest theoretical interpretation to a long-debated discussion on a nature of the intrinsic “green” luminescence observed in many ABO3 perovskites. For this purpose we performed quantum chemical calculations using the Intermediate Neglect of the Differential Overlap combined with the Large Unit Cell periodic model. Triplet exciton which is very likely responsible for the “green” luminescence is shown to be in a good approximation a pair of nearest Jahn-Teller electron and hole polarons (a bipolaron).
Photosensitization and phototherapy with furocoumarins: A quantum-chemical study
2008
Abstract The effect of electromagnetic radiation on biological objects extends from heating to complex photochemistry, and includes DNA alteration, that properly modified in damaged cells may entail beneficial effects. In this regard, psoralen + UV-A (PUVA) therapy, in which furocoumarins, psoralen-like chromophores, are used as photosensitizers and photoreactants with DNA bases, is one of the most promising strategies against a plethora of diseases. Understanding the underlying photochemical mechanisms is crucial to design effective drugs without undesired side effects. We have undertaken a quantum-mechanical study on the photophysics and photochemistry of furocoumarins, analyzing firstly …
The triple collinear limit of one-loop QCD amplitudes
2003
We consider the singular behaviour of one-loop QCD matrix elements when several external partons become simultaneously parallel. We present a new factorization formula that describes the singular collinear behaviour directly in colour space. The collinear singularities are embodied in process-independent splitting matrices that depend on the momenta, flavours, spins and colours of the collinear partons. We give the general structure of the infrared and ultraviolet divergences of the one-loop splitting matrices. We also present explicit one-loop results for the triple collinear splitting, $q \to q {\bar Q} Q$, of a quark and a quark--antiquark pair of different flavours. The one-loop triple …
Structure sensitive investigations on luminescence centres in Mn-activated LiBaF3 dosimeters
2008
Abstract Prior to x-irradiation the photoluminescence (PL) of Mn-activated LiBaF3 shows a Mn 2 + emission band at 710 nm; the corresponding excitation bands are between 210 and 620 nm. After x-irradiation the PL emission spectrum shows a band peaking at about 610 nm which is tentatively assigned to a perturbed Mn 2 + emission; the intensity of all PL emission bands is increased. Structure sensitive investigations on the radiation-induced emission band were done by detecting electron paramagnetic resonance (EPR) induced changes in the integral PL emission at a temperature of 1.5 K. The analysis of the angular dependent PL-EPR spectra, recorded for different orientations of the magnetic field…
EPR, ENDOR and TRIPLE resonance of amino-substituted 9,10-anthraquinone radicals and the rotation of the amino groups in the solution phase
1996
EPR, ENDOR and TRIPLE resonance spectra were recorded for 1-amino-9,10-anthraquinone (1-aminoAQ), 2-aminoAQ, 1,2-diaminoAQ, 1.4-diaminoAQ, 1,5-diaminoAQ and 2,6-diaminoAQ anion radicals in the solution phase. The rotation of the amino groups is discussed with reference to the experimental data. Rotation barrier calculations were carried out using B3PW91/3-21G* density functional method. The amino groups at positions 1, 4, 5, 8 were found not to be in rotational movement up to the EPR time-scale.
Self-trapped exciton in Li2GeO3
1997
Abstract Self-trapped excitons (STE) are discovered in Li2GeO3 crystal. The PL band at 2.7 eV with a strong Stoke's shift is excited in the intrinsic absorption range of Li2GeO3 crystal, in which the optical gap is situated at 6 eV. The activation energy of the STE luminescence thermal quenching is not monoenergetic and is situated in the range 40–100 meV. The luminescence is strongly polarized. The decay kinetics can be characterized by τ = 0.9 ms at 45 K. At 5 K it can be approximated by fast (0.6 ms) and slow (4–2.5 ms) components. Decay kinetics is determined by triplet state of STE splits in zero magnetic field. Two different excited triplet states (centers) have the average ODMR param…
Temperature and excitation energy dependence of decay processes of luminescence in Ge-doped silica
2003
We report experimental results on the time decay of photoluminescence at 4.2 eV in Ge-doped silica. This optical emission is assigned to a singlet-singlet transition between electronic states localized on an oxygen deficiency nearby a Ge atom and its radiative decay rate is in competition with an intersystem crossing mechanism that populates an excited triplet state. We investigate the dependence of the lifetime of this photoluminescence on the temperature, in the 6--295 K range, and on the excitation energy, in the ultraviolet and vacuum ultraviolet region. The mean value of the decay time decreases on increasing the temperature, in agreement with the phonon-assisted nature of the intersys…
Contextuality Analysis of the Double Slit Experiment (With a Glimpse Into Three Slits)
2018
The Contextuality-by-Default theory is illustrated on contextuality analysis of the idealized double-slit experiment. The experiment is described by a system of contextually labeled binary random variables each of which answers the question: has the particle hit the detector, having passed through a given slit (left or right) in a given state (open or closed)? This system of random variables is a cyclic system of rank 4, formally the same as the system describing the EPR/Bell paradigm with signaling. Unlike the latter, however, the system describing the double-slit experiment is always noncontextual, i.e., the context-dependence in it is entirely explainable in terms of direct influences of…
A DFT Study of Inter- and Intramolecular Aryne Ene Reactions
2015
The molecular mechanisms of inter- and intramolecular aryne-ene reactions have been theoretically studied by DFT methods at the MPWB1K/6-311G(d,p) level. These reactions proceed through a one-step mechanism via nearly asynchronous transition states (TSs), in which the C–C single bond formation is slightly more advanced than the hydrogen transfer process. These ene reactions show very low activation enthalpies (<1 kcal/mol) and are strongly exothermic by more than 73 kcal/mol. An electron localisation function (ELF) topological analysis of the changes of electron density during these ene reactions indicates that the bonding changes are nonconcerted. ELF topological analysis of the electron d…