Search results for "PERTURBATION"
showing 10 items of 811 documents
The Low-Lying Excited States of 2,2′-Bithiophene: A Theoretical Analysis
2004
The low-energy region of the singlet →singlet, singlet →triplet, and triplet→triplet electronic spectra of 2,2'-bithiophene are studied using multiconfigurational second-order perturbation theory (CASPT2) and extended atomic natural orbitals (ANO) basis sets. The computed vertical, adiabatic, and emission transition energies are in agreement with the available experimental data. The two lowest singlet excited states, 1 1 B u and 2'B u , are computed to be degenerate, a novel feature of the system to be borne in mind during the rationalization of its photophysics. As regards the observed high triplet quantum yield of the molecule, it is concluded that the triplet states 2 3 A g and 2 3 B u ,…
Convergence of iterative methods in perturbation theory
1995
We discuss iterative KAM type methods for eigenvalue problems in finite dimensions. We compare their convergence properties with those of straight forward power series expansions.
Searches for B0 decays to combinations of charmless isoscalar mesons
2004
We search for B meson decays into two-body combinations of eta, eta', omega, and phi mesons from 89 million B B-bar pairs collected with the BaBar detector at the PEP-II asymmetric-energy e+e- collider at SLAC. We find the branching fraction BF(B0 -> eta omega) = (4.0^{+1.3}_{-1.2} +- 0.4) x 10^-6 with a significance of 4.3 sigma. For all the other decay modes we set the following 90% confidence level upper limits on the branching fractions, in units of 10^-6 : BF(B0 -> eta eta)<2.8, BF(B0 -> eta eta')<4.6, BF(B0 -> eta' eta')<10, BF(B0 -> eta'omega)<2.8, BF(B0 -> eta phi)<1.0, BF(B0 -> eta' phi)<4.5, BF(B0 -> phi phi)<1.5.
Analysis of Localized Surface Plasmon Resonances in Spherical Jellium Clusters and Their Assemblies
2017
Due to multiple possible applications of physico-chemical properties of plasmonic metal nanoparticles and particle systems, there is high interest to understand the mechanisms that underlie the birth of localized surface plasmon resonance (LSPR). Here we studied the birth of the LSPR in spherical jellium clusters with the density of sodium and with 8, 20, 34, 40, 58, 92, 138, and 186 electrons, by using the linear response time-dependent density functional theory (lr-TDDFT). The coupling of the individual plasmon resonances in dimer, trimer, tetramer, and hexamer cluster assemblies consisting of the 8-electron cluster was also studied. The Kohn-Sham electron-hole transitions contributing to…
A Combined Experimental and Theoretical Approach to the Photogeneration of 5,6-Dihydropyrimidin-5-yl Radicals in Nonaqueous Media
2016
The chemical fate of radical intermediates is relevant to understand the biological effects of radiation and to explain formation of DNA lesions. A direct approach to selectively generate the putative reactive intermediates is based on the irradiation of photolabile precursors. But, to date, radical formation and reactivity have only been studied in aqueous media, which do not completely mimic the micro environment provided by the DNA structure and its complexes with proteins. Thus, it is also important to evaluate the photogeneration of nucleoside-based radicals in nonaqueous media. The attention here is focused on the independent generation of 5,6-dihydropyrimidin-5-yl radicals in organic…
Resolution of singularities for multi-loop integrals
2007
We report on a program for the numerical evaluation of divergent multi-loop integrals. The program is based on iterated sector decomposition. We improve the original algorithm of Binoth and Heinrich such that the program is guaranteed to terminate. The program can be used to compute numerically the Laurent expansion of divergent multi-loop integrals regulated by dimensional regularisation. The symbolic and the numerical steps of the algorithm are combined into one program.
Size-intensive decomposition of orbital energy denominators
2000
We introduce an alternative to Almlöf and Häser’s Laplace transform decomposition of orbital energy denominators used in obtaining reduced scaling algorithms in perturbation theory based methods. The new decomposition is based on the Cholesky decomposition of positive semidefinite matrices. We show that orbital denominators have a particular short and size-intensive Cholesky decomposition. The main advantage in using the Cholesky decomposition, besides the shorter expansion, is the systematic improvement of the results without the penalties encountered in the Laplace transform decomposition when changing the number of integration points in order to control the convergence. Applications will…
Static and non-static vector screening masses
2016
Thermal screening masses of the conserved vector current are calculated both in a weak-coupling approach and in lattice QCD. The inverse of a screening mass can be understood as the length scale over which an external electric field is screened in a QCD medium. The comparison of screening masses both in the zero and non-zero Matsubara frequency sectors shows good agreement of the perturbative and the lattice results. Moreover, at $T\approx 508\mathrm{MeV}$ the lightest screening mass lies above the free result ($2\pi T$), in agreement with the $\mathcal{O}(g^2)$ weak-coupling prediction.
Low-temperature optical absorption of nickel fluosilicate crystals
1964
Abstract The vibronic absorption spectrum of the Ni++ ion in an electric field of trigonal (nearly cubic) symmetry at temperatures down to 4°K is reported and analysed in terms of ligand field and vibronic theory. The positions, widths, shapes and strengths of the bands are satisfactorily explained, together with their associated fine structures. In particular, the complex structure of the red band is well explained in detail as a consequence of the mutual perturbation of the 1E and 3T4 levels, which strongly modifies the vibronic coupling and results in two fairly narrow bands, each showing resolved vibrational structure, superposed on a broad band. A Trees correction term, αL(L+1), helps …
A theoretical insight into the photophysics of psoralen
2006
Psoralen photophysics has been studied on quantum chemistry grounds using the multiconfigurational second-order perturbation method CASPT2. Absorption and emission spectra of the system have been rationalized by computing the energies and properties of the low-lying singlet and triplet excited states. The S1 ππ* state has been determined to be responsible of the lowest absorption and fluorescence bands and to initially carry the population in the photophysical processes related to the phototherapeutic properties of psoralen derivatives. The low-lying T1 ππ* state is, on the other hand, protagonist of the phosphorescence, and its prevalent role in the reactivity of psoralen is suggested to b…