Luminescence of CsTaF6 Studied by VUV Spectroscopy

AbstractBroad-band luminescence with maximum at 3.35eV has been revealed from new luminescence material CsTaF6 under VUV excitation. This luminescence was interpreted as emission of molecular type self-trapped excitons localized at the [Ta F 6]ˉ complexes. The energy of effective vibrational mode responsible for exciton-lattice coupling was determined to be equal to 45 meV (363 cm-1), which does not correspond to the energy of breathing mode of [Ta F 6]ˉ complex vibrations. The observed luminescence possesses thermal quenching with activation energy ∼58 meV

Major models of economic security evaluation at enterprises and their applicability to telecommunication companies

Purpose: This article aims at synthesizing existing research areas and approaches to assessing the level of economic security at the corporate level and adapt the results to the specifics of the telecommunication's industry. Effective study of the problem of economic security is possible only in case of the combination of distribution, market, and institutional paradigms, based on the combination of methodological and empirical-quantitative approaches. Design/Methodology/Approach: The article meaningfully describes the main approaches to the definition and methods for assessing the economic security of enterprises, as well as the applicability of these methods to Russian telecommunication's companies. Based on this analysis, strategic directions to ensure the economic security of modern Russian telecommunication's enterprises have been determined. Findings: Four strategic directions can be identified to improve economic security: improving telecommunication and information technologies; creating and selling new telecommunication products and services; improving business processes; increasing energy efficiency and production ecology. Practical Implications: The results of the analysis can be used to determine the main directions of ensuring the economic security of a telecommunication's company. Originality/Value: The originality of the authors'approach is to develop and test the conceptual approach to assessing the economic security of corporate entities and the opportunity for its industry adaptation to the features and business processes of specific types of economic activity.peer-reviewe

Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging

We report a detailed computational simulation of the photodissociation of pyrrole using the ab initio Multiple Cloning (AIMC) method implemented within MOLPRO. The efficiency of the AIMC implementation, employing train basis sets, linear approximation for matrix elements, and Ehrenfest configuration cloning, allows us to accumulate significant statistics. We calculate and analyze the total kinetic energy release (TKER) spectrum and Velocity Map Imaging (VMI) of pyrrole and compare the results directly with experimental measurements. Both the TKER spectrum and the structure of the velocity map image (VMI) are well reproduced. Previously, it has been assumed that the isotropic component of the VMI arises from long time statistical dissociation. Instead, our simulations suggest that ultrafast dynamics contributes significantly to both low and high energy portions of the TKER spectrum

Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics

We present a new algorithm for ab initio quantum nonadiabatic molecular dynamics that combines the best features of ab initio Multiple Spawning (AIMS) and Multiconfigurational Ehrenfest (MCE) methods. In this new method, ab initio multiple cloning (AIMC), the individual trajectory basis functions (TBFs) follow Ehrenfest equations of motion (as in MCE). However, the basis set is expanded (as in AIMS) when these TBFs become sufficiently mixed, preventing prolonged evolution on an averaged potential energy surface. We refer to the expansion of the basis set as "cloning," in analogy to the "spawning" procedure in AIMS. This synthesis of AIMS and MCE allows us to leverage the benefits of mean-field evolution during periods of strong nonadiabatic coupling while simultaneously avoiding mean-field artifacts in Ehrenfest dynamics. We explore the use of time-displaced basis sets, "trains," as a means of expanding the basis set for little cost. We also introduce a new bra-ket averaged Taylor expansion (BAT) to approximate the necessary potential energy and nonadiabatic coupling matrix elements. The BAT approximation avoids the necessity of computing electronic structure information at intermediate points between TBFs, as is usually done in saddle-point approximations used in AIMS. The efficiency of AIMC is demonstrated on the nonradiative decay of the first excited state of ethylene. The AIMC method has been implemented within the AIMS-MOLPRO package, which was extended to include Ehrenfest basis functions

THE PUBLIC SPORTS ORGANIZATIONS OF DISABLED PEOPLE IN THE HIGHER EDUCATION INSTITUTION: SOCIAL AND PEDAGOGICAL ASPECTS

The authors consider activities of the sports club for the disabled people «Penguin» (Shuysk State Pedagogical University). Authors offer the legal justification of the public organization, goals, tasks and directions of its work

Toward Fully Quantum Modelling of Ultrafast Photodissociation Imaging Experiments. Treating Tunnelling in the Ab Initio Multiple Cloning Approach

We present an account of our recent effort to improve simulation of the photodissociation of small heteroaromatic molecules using the Ab Initio Multiple Cloning (AIMC) algorithm. The ultimate goal is to create a quantitative and converged technique for fully quantum simulations which treats both electrons and nuclei on a fully quantum level. We calculate and analyse the total kinetic energy release (TKER) spectra and Velocity Map Images (VMI), and compare the results directly with experimental measurements. In this work, we perform new extensive calculations using an improved AIMC algorithm that now takes into account the tunnelling of hydrogen atoms. This can play an extremely important role in photodissociation dynamics

Details of ssDNA annealing revealed by an HSV-1 ICP8-ssDNA binary complex

Infected cell protein 8 (ICP8) from herpes simplex virus 1 was first identified as a single-strand (ss) DNA-binding protein. It is essential for, and abundant during, viral replication. Studies in vitro have shown that ICP8 stimulates model replication reactions, catalyzes annealing of complementary ssDNAs and, in combination with UL12 exonuclease, will catalyze ssDNA annealing homologous recombination. DNA annealing and strand transfer occurs within large oligomeric filaments of ssDNAbound ICP8. We present the first 3D reconstruction of a novel ICP8-ssDNA complex, which seems to be the basic unit of the DNA annealing machine. The reconstructed volume consists of two nonameric rings containing ssDNA stacked on top of each other, corresponding to a molecular weight of 2.3 MDa. Fitting of the ICP8 crystal structure suggests a mechanism for the annealing reaction catalyzed by ICP8, which is most likely a general mechanism for protein-driven DNA annealing

Details of ssDNA annealing revealed by an HSV-1 ICP8-ssDNA binary complex

Infected cell protein 8 (ICP8) from herpes simplex virus 1 was first identified as a single-strand (ss) DNA-binding protein. It is essential for, and abundant during, viral replication. Studies in vitro have shown that ICP8 stimulates model replication reactions, catalyzes annealing of complementary ssDNAs and, in combination with UL12 exonuclease, will catalyze ssDNA annealing homologous recombination. DNA annealing and strand transfer occurs within large oligomeric filaments of ssDNAbound ICP8. We present the first 3D reconstruction of a novel ICP8-ssDNA complex, which seems to be the basic unit of the DNA annealing machine. The reconstructed volume consists of two nonameric rings containing ssDNA stacked on top of each other, corresponding to a molecular weight of 2.3 MDa. Fitting of the ICP8 crystal structure suggests a mechanism for the annealing reaction catalyzed by ICP8, which is most likely a general mechanism for protein-driven DNA annealing

Stable fourfold configurations for small vacancy clusters in silicon from ab initio calculations

Using density-functional-theory calculations, we have identified new stable configurations for tri-, tetra-, and penta-vacancies in silicon. These new configurations consist of combinations of a ring-hexavacancy with three, two, or one interstitial atoms, respectively, such that all atoms remain fourfold. As a result, their formation energies are lower by 0.6, 1.0, and 0.6 eV, respectively, than the ``part of a hexagonal ring'' configurations, believed up to now to be the lowest-energy states

Развитие функций специалиста в уголовном процессе Российской Федерации

In the article the content of the expert in the criminal proceedings of the Russian Federation, it differs from a court expert, his rights and duties, an analysis of the new activities of the expert: study of the case with the use of technical means, the conclusion and the testimony of the expert.В статье раскрыто содержание деятельности специалиста в уголовном процессе РФ, его отличие от судебного эксперта, его права и обязанности; дан анализ новым направлениям деятельности специалиста: исследованиям материалов дела с применением технических средств, заключению и показаниям специалиста