Search results for "Perturbation-theory"
showing 10 items of 24 documents
An ab initio potential energy surface for the C2H2-N2 system
2012
International audience; An ab initio potential energy surface determined at the CCSD(T) level of theory is presented for the van der Waals complex C2H2-N2. Additional calculations performed with the HF- and DFT-SAPT methods compare well with the CCSD(T) results and allow a better understanding of the main features of this interaction potential surface. An expansion of this surface over spherical harmonics has also been performed. The global energy minimum of the complex is obtained for the linear conformation. The T conformations are the least attractive. Such characteristics mainly arise because of the variation, in sign and in absolute value of the electrostatic energy between all these c…
Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2
2016
The present study provides new insights into the topography of the potential energy hypersurfaces (PEHs) of the thymine nucleobase in order to rationalize its main ultrafast photochemical decay paths by employing two methodologies based on the complete active space self-consistent field (CASSCF) and the complete active space second-order perturbation theory (CASPT2) methods: (i) CASSCF optimized structures and energies corrected with the CASPT2 method at the CASSCF geometries and (ii) CASPT2 optimized geometries and energies. A direct comparison between these strategies is drawn, yielding qualitatively similar results within a static framework. A number of analyses are performed to assess t…
Analysis of a slow–fast system near a cusp singularity
2016
This paper studies a slow fast system whose principal characteristic is that the slow manifold is given by the critical set of the cusp catastrophe. Our analysis consists of two main parts: first, we recall a formal normal form suitable for systems as the one studied here; afterwards, taking advantage of this normal form, we investigate the transition near the cusp singularity by means of the blow up technique. Our contribution relies heavily in the usage of normal form theory, allowing us to refine previous results. (C) 2015 Elsevier Inc. All rights reserved.
s-wave charmed baryon resonances from a coupled-channel approach with heavy quark symmetry
2009
We study charmed baryon resonances which are generated dynamically within a unitary meson-baryon coupled channel model that treats the heavy pseudoscalar and vector mesons on equal footing as required by heavy-quark symmetry. It is an extension of recent SU(4) models with t-channel vector meson exchanges to a SU(8) spin-flavor scheme, but differs considerably from the SU(4) approach in how the strong breaking of the flavor symmetry is implemented. Some of our dynamically generated states can be readily assigned to recently observed baryon resonances, while others do not have a straightforward identification and require the compilation of more data as well as an extension of the model to d-w…
Properties of D and D-* mesons in the nuclear medium
2009
We study the properties of D and D-* mesons in nuclear matter within a simultaneous self-consistent coupled-channel unitary approach that implements heavy-quark symmetry. The in-medium solution accounts for Pauli blocking effects and for the D and D-* self-energies in a self-consistent manner. We pay special attention to renormalization of the intermediate propagators in the medium beyond the usual cutoff scheme. We analyze the behavior in the nuclear medium of the rich spectrum of dynamically generated baryonic resonances in the C=1 and S=0 sector and their influence on the self-energy and, hence, the spectral function of D and D-* mesons. The D meson quasiparticle peak mixes with Sigma(c)…
QCD and Strongly Coupled Gauge Theories: Challenges and Perspectives
2014
We dedicate this document to the memory of Mikhail Polikarpov, who passed away in July 2013. Misha worked with us for decades as a convener of the “Confinement” section of the Quark Confinement and Hadron Spectrum Series. He guided and expanded the scientific discussion of that topic, inspiring and under taking new research avenues. From its initial conception, he supported the enterprise of this document and organized Sect. 8, writing the part on confinement himself. He attracted the XIth Conference on Quark Confinement and the Hadron Spectrum to St. Petersburg (September 8-12, 2014; see http://phys.spbu.ru/confxi.html). His warm and kind personality, his high sense of humor, his ideas in …
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…
Excited-state non-radiative decay in stilbenoid compounds: An: Ab initio quantum-chemistry study on size and substituent effects
2019
In the framework of optoelectronic luminescent materials, non-radiative decay mechanisms are relevant to interpret efficiency losses. These radiationless processes are herein studied theoretically for a series of stilbenoid derivatives, including distyrylbenzene (DSB) and cyano-substituted distyrylbenzene (DCS) molecules in vacuo. Given the difficulties of excited-state reaction path determinations, a simplified computational strategy is defined based on the exploration of the potential energy surfaces (PES) along the elongation, twisting, and pyramidalization of the vinyl bonds. For such exploration, density functional theory (DFT), time-dependent (TD)DFT, and complete-active-space self-co…
Modelling Photoionisation in Isocytosine: Potential Formation of Longer‐Lived Excited State Cations in its Keto Form
2021
Abstract Studying the effects of UV and VUV radiation on non‐canonical DNA/RNA nucleobases allows us to compare how they release excess energy following absorption with respect to their canonical counterparts. This has attracted much research attention in recent years because of its likely influence on the origin of our genetic lexicon in prebiotic times. Here we present a CASSCF and XMS‐CASPT2 theoretical study of the photoionisation of non‐canonical pyrimidine nucleobase isocytosine in both its keto and enol tautomeric forms. We analyse their lowest energy cationic excited states including 2π+ , 2nO+ and 2nN+ and compare these to the corresponding electronic states in cytosine. Investigat…
Pinch technique for Schwinger-Dyson equations
2007
40 pages, 11 figures.-- ISI Article Identifier: 000245922000041.-- ArXiv pre-print available at: http://arxiv.org/abs/hep-ph/0611354