Investigation of Molecular Iridium Fluorides IrFn (n=1–6): A Combined Matrix-Isolation and Quantum-Chemical Study

The photo-initiated defluorination of iridium hexafluoride (IrF6) was investigated in neon and argon matrices at 6 K, and their photoproducts are characterized by IR and UV-vis spectroscopies as well as quantum-chemical calculations. The primary photoproducts obtained after irradiation with λ=365 nm are iridium pentafluoride (IrF5) and iridium trifluoride (IrF3), while longer irradiation of the same matrix with λ=278 nm produced iridium tetrafluoride (IrF4) and iridium difluoride (IrF2) by Ir−F bond cleavage or F2 elimination. In addition, IrF5 can be reversed to IrF6 by adding a F atom when exposed to blue-light (λ=470 nm) irradiation. Laser irradiation (λ=266 nm) of IrF4 also generated IrF6, IrF5, IrF3 and IrF2. Alternatively, molecular binary iridium fluorides IrFn (n=1–6) were produced by co-deposition of laser-ablated iridium atoms with elemental fluorine in excess neon and argon matrices under cryogenic conditions. Computational studies up to scalar relativistic CCSD(T)/triple-ζ level and two-component quasirelativistic DFT computations including spin-orbit coupling effects supported the formation of these products and provided detailed insights into their molecular structures by their characteristic Ir−F stretching bands. Compared to the Jahn-Teller effect, the influence of spin-orbit coupling dominates in IrF5, leading to a triplet ground state with C4v symmetry, which was spectroscopically detected in solid argon and neon matrices

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy–cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe–Salpeter methods, second-order Møller–Plesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods. This review focuses on recent additions to TURBOMOLE’s functionality, including excited-state methods, RPA and Green’s function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed. Moreover, available interfaces to users as well as other software are summarized. TURBOMOLE’s current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE’s development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy–cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe–Salpeter methods, second-order Møller–Plesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods. This review focuses on recent additions to TURBOMOLE’s functionality, including excited-state methods, RPA and Green’s function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed. Moreover, available interfaces to users as well as other software are summarized. TURBOMOLE’s current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE’s development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted

TURBOMOLE: Today and Tomorrow

TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and materials science simulations of molecules, clusters, extended systems, and periodic solids. TURBOMOLE uses Gaussian basis sets and has been designed with robust and fast quantum-chemical applications in mind, ranging from homogeneous and heterogeneous catalysis to inorganic and organic chemistry and various types of spectroscopy, light–matter interactions, and biochemistry. This Perspective briefly surveys TURBOMOLE’s functionality and highlights recent developments that have taken place between 2020 and 2023, comprising new electronic structure methods for molecules and solids, previously unavailable molecular properties, embedding, and molecular dynamics approaches. Select features under development are reviewed to illustrate the continuous growth of the program suite, including nuclear electronic orbital methods, Hartree–Fock-based adiabatic connection models, simplified time-dependent density functional theory, relativistic effects and magnetic properties, and multiscale modeling of optical properties

Oddziaływanie eksploatacji górniczej na wiadukt drogowy usytuowany w bezpośrednim sąsiedztwie krawędzi eksploatowanej ściany

The article presents the results of the research conducted on the behaviour of the statically undetermined steel road viaduct, located in the immediate vicinity of the edge of a mined wall. The study allowed the comparison of the predicted area deformation indices with those measured directly on the structure during the occurrence of the impacts associated with the fall of the roof, which occurred in the course of coal exploitation.W artykule przedstawiono wyniki badań zachowania się stalowego wiaduktu drogowego, o niewyznaczalnym schemacie statycznym, usytuowanego w bezpośrednim sąsiedztwie krawędzi eksploatowanej ściany. Badania pozwoliły na porównanie prognozowanych wskaźników deformacji terenu z pomierzonymi bezpośrednio na obiekcie, podczas ujawniania się wpływów zawałowej eksploatacji węgla kamiennego

Modelowanie przebiegu zużycia technicznego budynków na terenach górniczych z wykorzystaniem systemów wnioskowania rozmytego

This paper presents procedure of creating model of progress of technical wear of buildings in mining areas using fuzzy inference systems. Three stage procedure was described and simulation example of technical state assessment for fixed model was analyzed. Final results showed that this type of approach is effective especially in buildings technical state assessment in case when input data are given as inexact linguistic forms.W artykule przedstawiono procedurę budowy modelu przebiegu zużycia technicznego budynków na terenach górniczych z zastosowaniem systemów wnioskowania rozmytego. Opisano przyjęty w pracy 3-etapowy program badań oraz przeanalizowano przypadek symulacji utworzonego modelu dla oceny stanu technicznego budynku. Uzyskane wyniki wskazują, że tego typu podejście jest efektywne szczególnie w ocenie stanu technicznego budynków, jeśli dane wejściowe są podawane w postaci nieścisłych sformułowań lingwistycznych

Analiza zgłoszeń szkód górniczych w budynkach jednorodzinnych po wystąpieniu intensywnych wstrząsów górniczych

W artykule przedstawiono analizę przypadków zgłoszeń szkód górniczych w zabudowie osiedli mieszkalnych w Polkowicach. Miały one miejsce po wystąpieniu trzech wysokoenergetycznych wstrząsów górniczych w dniach 20.02.2002 r., 16.05.2004 r. oraz 21.05.2006 r. Badania przeprowadzono uwzględniając zróżnicowanie konstrukcyjno-materiałowe budynków, z wyróżnieniem uszkodzeń elementów konstrukcyjnych i niekonstrukcyjnych.This article analyzes the cases of notifications of mining damage to buildings in housing estates in Polkowice. They occurred after three high-energy mining tremors on 20 February 2002, 16 May 2004, and 21 May 2006. The study was carried out taking into account the differences in structural and building materials, with emphasis on damage to structural and non-structural elements