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Zvaigžņotā Debess: 2005, Rudens
2005
Latvijas Zinātnes padome, Latvijas Universitāte
Origin of the Paramagnetic Properties of the Mixed‐Valence Polyoxometalate [GeV 14 O 40 ] 8– Reduced by Two Electrons: Wave Function Theory and Model…
2009
The aim of the work is to give an explanation of the magnetic properties of a mixed-valence [GeV14O40]8– polyoxometalate reduced by two electrons, which, in contrast to what happens in other two-electron-reduced polyoxometalates, does not show any magnetic coupling between the two unpaired electrons. For this purpose, a quantitative evaluation of the microscopic electronic parameters (electron transfer, magnetic coupling, magnetic orbital energy, and Coulomb repulsion) of the mixed-valence polyoxometalate cluster is performed. The parameters are extracted from valence-spectroscopy large configuration interaction (CI) calculations on embedded fragments. Then, these parameters are used in an …
Full configuration interaction calculation of the low lying valence and Rydberg states of BeH
2007
The all-electron full configuration interaction (FCI) vertical excitation energies for some low lying valence and Rydberg excited states of BeH are presented in this article. A basis set of valence atomic natural orbitals has been augmented with a series of Rydberg orbitals that have been generated as centered onto the Be atom. The resulting basis set can be described as 4s2p1d/2s1p (Be/H) + 4s4p3d. It allows to calculate Rydberg states up to n= {3,4,5} of the s, p, and d series of Rydberg states. The FCI vertical ionization potential for the same basis set and geometry amounts to 8.298 eV. Other properties such as FCI electric dipole and quadrupole moments and FCI transition dipole and qua…
On the dissociation energy of Cu2 and CuH using a differential correlation approach
1990
The energy contributions involved in the “dissociation-consistent configuration interaction” (DCCI) scheme proposed by Goddard and co-workers plus the dispersion effects associated with the valence MOs adjacent to the bond (DISP) are evaluated for the Cu2 and CuH systems, following the “configuration interaction by perturbation with multiconfigurational zeroth-order wavefunction selected by iterative process” (CIPSI) algorithm. Using a relativistic pseudopotential to represent the neon core of copper, and a flexible basis set for the valence shell, the results obtained with the CIPSI/DCCI (+ DISP) approach shows a good agreement with previous theoretical results employing basis sets of simi…
A theoretical study of the electronic spectrum of thiophene
1993
Abstract The electronic spectrum of thiophene has been studied using multiconfiguration second-order perturbation theory and extended ANO basis sets. The calculations comprise four singlet valence excited states and the 3s3p3rd Rydberg series. The lowest triplet states were included and some n-π* and n-σ* states. The results have been used to assign the experimental spectrum below 8.0 eV, with a maximum deviation of about 0.1 eV for vertical transition energies. The calculations place the 2 1A1 valence state at 5.33 eV, below the 1 1B2 valence state at 5.72 eV, and the most intense valence transitions at 6.69 eV (3 1A1) and 7.32 eV (4 1B2) with oscillator strengths 0.19 and 0.39, respective…
Rydberg, valence and mixed states in the vertical spectrum of HF
2009
Abstract Size-consistent self-consistent multireference singles and doubles configuration interaction (SC)2–MR–SDCI, and linear response coupled cluster of singles and doubles including triples LR–CCSDR(3) methods, with a basis set of ANO’s augmented with a single series of molecular Rydberg functions, have been applied to the calculation of vertical excitation energies of HF in the 10–16 eV region. Special care has been put in the description of the valence, Rydberg and mixed states. Some advantage has been taken from the different physical contents of the methods to discuss some assignments. The (4,5) f Rydberg states of HF are predicted at 15.2 and 15.5 eV.
Use of Language in YouTube Presentations on Presentations Skills
2021
Mūsdienās, tehnoloģijas ir ienākušas ikvienā mūsu dzīves aspektā. YouTube portāla ieguldījums mācību procesos ir nostiprinājies ar Covid-19 pandēmiju. Šī bakalaura darba mērķis bija analizēt valodas lietojumu divdesmit YouTube prezentācijās par prezentāciju prasmēm, kā arī atklāt, kuri verbālie saziņas līdzekļi un retoriskās figūras veicina prezentācijas mērķu sasniegšanu. Tika izmantotas literatūras pārskata un kvalitatīvā gadījuma izpētes metode. Rezultāti parādīja, ka gan verbālie līdzekļi (valodas vienkāršība, balss kvalitāte, piemēru izmantošana), gan retoriskās figūras (atkārtojumi, retoriski jautājumi, salīdzinājumi, metaforas) ir vienlīdz svarīgi, sastādot runu. Tomēr tiem, kuri pre…
The Fight Against Organized Crime. Amid Contrasting Strategies and Respect for Human Rights
2012
Regulatory interventions and the application of lessons from outcomes together with the renewed value of human rights in criminal proceedings demonstrate that the fight against organized crime at the European level requires constant attention to the balance between individual rights on the one hand and the need for an effective investigation on the other.
The ACM property for unions of lines in P1×P2
2021
This paper examines the Arithmetically Cohen-Macaulay (ACM) property for certain codimension 2 varieties in P1×P2 called sets of lines in P1×P2 (not necessarily reduced). We discuss some obstacles to finding a general characterization. We then consider certain classes of such curves, and we address two questions. First, when are they themselves ACM? Second, in a non-ACM reduced configuration, is it possible to replace one component of a primary (prime) decomposition by a suitable power (i.e. to “fatten” one line) to make the resulting scheme ACM? Finally, for our classes of such curves, we characterize the locally Cohen-Macaulay property in combinatorial terms by introducing the definition …
Run-Time Reconfiguration for Emulating Transient Faults in VLSI Systems
2006
Advances in circuitry integration increase the probability of occurrence of transient faults in VLSI systems. A confident use of these systems requires the study of their behaviour in the presence of such faults. This study can be conducted using model-based fault injection techniques. In that context, field-programmable gate arrays (FPGAs) offer a great promise by enabling those techniques to execute models faster. This paper focuses on how run-time reconfiguration techniques can be used for emulating the occurrence of transient faults in VLSI models. Although the use of FPGAs for that purpose has been restricted so far to the well-known bit-flip fault model, recent studies in fault repres…