Search results for "Triplet"
showing 10 items of 159 documents
Luminescence activity of surface and interior Ge-oxygen deficient centers in silica
2005
We report a comparative study on the optical activity of surface and interior Ge–oxygen deficient centers in pressed porous and sol–gel Ge-doped silica, respectively. The experimental approach is based on the temperature dependence of the two photoluminescence bands at 4.2 (singlet–singlet emission, S1! S0) and 3.1 eV (triplet–singlet emission, T1! S0), excited within the absorption band at about 5 eV. Our data show that the phonon assisted intersystem crossing process, linking the two excited electronic states, more effective for surface than for interior centers in the temperature range 5–300 K. For both centers, a distribution of the activation energies of the process is found. Based on th…
Closed-shell coupled-cluster theory with spin-orbit coupling
2008
A two-component closed-shell coupled-cluster (CC) approach using relativistic effective core potentials with spin-orbit coupling included in the post-Hartree-Fock treatment is proposed and implemented at the CC singles and doubles (CCSD) level as well as at the CCSD level augmented by a perturbative treatment of triple excitations [CCSD(T)]. The latter invokes as an additional approximation the neglect of the occupied-occupied and virtual-virtual blocks of the spin-orbit coupling matrix in order to avoid the iterative N(7) steps in the treatment of triple excitations. The computational effort of the implemented two-component CC methods is about 10-15 times that of its corresponding nonrelat…
On the convergence of perturbative coupled cluster triples expansions:Error cancellations in the CCSD(T) model and the importance of amplitude relaxa…
2015
Recently, we proposed a novel Lagrangian-based perturbation series-the CCSD(T-n) series-which systematically corrects the coupled cluster singles and doubles (CCSD) energy in orders of the Møller-Plesset fluctuation potential for effects due to triple excitations. In the present study, we report numerical results for the CCSD(T-n) series up through fourth order which show the predicted convergence trend throughout the series towards the energy of its target, the coupled cluster singles, doubles, and triples (CCSDT) model. Since effects due to the relaxation of the CCSD singles and doubles amplitudes enter the CCSD(T-n) series at fourth order (the CCSD(T-4) model), we are able to separate th…
Similar chemical structures, dissimilar triplet quantum yields: a CASPT2 model rationalizing the trend of triplet quantum yields in nitroaromatic sys…
2019
The photophysics of nitroaromatics compounds stand out for being characterized by an ultrafast decay into the triplet manifold and by a significant value of the triplet quantum yield. The latter quantity can change dramatically from one system to another, as proven for the molecules 2- nitronaphthalene, 1-nitronaphthalene, and 2methyl-1nitronaphthale, whose triplet quantum yield have been previously measured to be 0.93 ± 0.15, 0.64 ± 0.12, and 0.33 ± 0.05, respectively (J. Phys. Chem. A 2013, 117, 14100). In the present contribution we rationalize the reported trend for the triplet quantum yield on the basis of the different ability that the excited S 1 state has in the three molecules to r…
Elimination of unitarily nonequivalent vacua in supersymmetric grand unified theories by gravity
1983
Abstract In globally supersymmetric grand unified theories, there may be unitarily nonequivalent vacua which are not present in ordinary theories, reflecting the invariance of the Higgs potential under the complex extension of the gauge group. We show that such vacua are eliminated in the presence of N = 1 supergravity coupling, if local supersymmetry is broken and the costomological constant vanishes.
Production and decays of supersymmetric Higgs bosons in spontaneously brokenRparity
2005
We study the mass spectra, production and decay properties of the lightest supersymmetric CP-even and CP-odd Higgs bosons in models with spontaneously broken R-parity (SBRP). We compare the resulting mass spectra with expectations of the Minimal Supersymmetric Standard Model (MSSM), stressing that the model obeys the upper bound on the lightest CP-even Higgs boson mass. We discuss how the presence of the additional scalar singlet states affects the Higgs production cross sections, both for the Bjorken process and the "associated production". The main phenomenological novelty with respect to the MSSM comes from the fact that the spontaneous breaking of lepton number leads to the existence of…
Spectroscopy on the proton drip-line: Probing the structure dependence of isospin nonconserving interactions
2014
J. Henderson et al. ; 4 pags. ; 4 figs. ; PACS number(s): 21.10.Re, 21.60.Cs, 23.20.Lv, 27.50.+e
Analysis of mebendazole binding to its target biomolecule by laser flash photolysis
2016
[EN] Mebendazole (MBZ) and related anticancer benzimidazoles act binding the beta-subunit of Tubulin (TU) before dimerization with alpha-TU with subsequent blocking microtubule formation. Laser flash photolysis (LFP) is a new tool to investigate drug-albumin interactions and to determine binding parameters such as affinity constant or population of binding sites. The aim of this study was to evaluate the interactions between the nonfluorescent mebendazole (MBZ) and its target biomolecule TU using this technique. Before analyzing the MBZ@TU complex it was needed to determine the photophysical properties of MBZ triplet excited state ((3)MBZ*) in different media. Hence, 3MBZ* showed a transien…
Representation Theorems for Solvable Sesquilinear Forms
2017
New results are added to the paper [4] about q-closed and solvable sesquilinear forms. The structure of the Banach space $\mathcal{D}[||\cdot||_\Omega]$ defined on the domain $\mathcal{D}$ of a q-closed sesquilinear form $\Omega$ is unique up to isomorphism, and the adjoint of a sesquilinear form has the same property of q-closure or of solvability. The operator associated to a solvable sesquilinear form is the greatest which represents the form and it is self-adjoint if, and only if, the form is symmetric. We give more criteria of solvability for q-closed sesquilinear forms. Some of these criteria are related to the numerical range, and we analyse in particular the forms which are solvable…
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…