Search results for " transition"
showing 10 items of 2751 documents
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…
Theoretical characterization of the lowest-energy absorption band of pyrrole
2002
The lowest-energy band of the electronic spectrum of pyrrole has been studied with vibrational resolution by using multiconfigurational second-order perturbation theory (CASPT2) and its multistate extension (MS–CASPT2) in conjunction with large atomic natural orbital-type basis sets including Rydberg functions. The obtained results provide a consistent picture of the recorded spectrum in the energy region 5.5–6.5 eV and confirm that the bulk of the intensity of the band arises from a ππ∗ intravalence transition, in contradiction to recent theoretical claims. Computed band origins for the 3s,3p Rydberg electronic transitions are in agreement with the available experimental data, although new…
Electrically switchable magnetic molecules: inducing a magnetic coupling by means of an external electric field in a mixed-valence polyoxovanadate cl…
2015
International audience; Herein we evaluate the influence of an electric field on the coupling of two delocalized electrons in the mixed-valence polyoxometalate (POM) [GeV14 O40 ](8-) (in short V14 ) by using both a t-J model Hamiltonian and DFT calculations. In absence of an electric field the compound is paramagnetic, because the two electrons are localized on different parts of the POM. When an electric field is applied, an abrupt change of the magnetic coupling between the two delocalized electrons can be induced. Indeed, the field forces the two electrons to localize on nearest-neighbors metal centers, leading to a very strong antiferromagnetic coupling. Both theoretical approaches have…
Transition to distributed energy generation in Finland: Prospects and barriers
2015
Abstract Small-scale distributed energy generation is expected to play an important role in helping Finland increase its energy self-sufficiency. However, the overall strategy to date for promoting distributed energy remains unclear. It is not yet well understood which factors promote the growth of the distributed energy sector and what barriers need to be removed. In this article we present the results of a questionnaire directed at a panel of 26 experts from the distributed energy value chain and 15 semi-structured interviews with industry and non-industry representatives. We investigated, from a sociotechnical transition perspective, the possibilities and challenges of the transition to …
Parents' experiences of neonatal transfer. A meta-study of qualitative research 2000-2017.
2018
Transfers of critically ill neonates are frequent phenomena. Even though parents’ participation is regarded as crucial in neonatal care, a transfer often means that parents and neonates are separated. A systematic review of the parents’ experiences of neonatal transfer is lacking. This paper describes a meta-study addressing qualitative research about parents’ experiences of neonatal transfer. Through deconstruction and reflections of theories, methods and empirical data, the aim was to achieve a deeper understanding of theoretical, empirical, contextual, historical and methodological issues of qualitative studies concerning parents’ experiences of neonatal transfer over the course of this …
An existential perspective on meaning, spirituality and authenticity in athletic careers
2014
This research examines athletes’ career paths and reflections of meaning in their sporting practices through an existential psychological lens. Through notions of spirituality and authenticity, we examined how competitive sport practices and bodily movement gain meaning, and often fundamentally shift meaning, in athletes’ lives. Reflective writings with a follow-up from 10 athletes were interpreted through an existential-narrative analysis. The results suggest that while the early years of sport practice are most often characterised as highly enjoyable experiences, for some, the later career development involves existential challenges such as value conflicts, losing a sense of authenticity,…
Organic solvent vapor effects on phase transition of α and β tegafur upon grinding with solvent additives.
2012
Abstract Solvent effects on α tegafur (5-fluoro-1-(tetrahydro-2-furyl)uracil) phase transition to β tegafur during grinding with solvent additive, as well as phase transition in samples exposed to 95% relative solvent vapor pressure has been studied in this research. Samples containing 0.5% and 0.1% of β tegafur in α and β tegafur mixture, as well as samples of pure α tegafur were ground with different solvent additives, and conversion degrees depending on the solvent were determined using PXRD method. Samples with α and β tegafur weight fraction of 1:1 were exposed to 95% relative solvent vapor pressure, and phase transition rates were determined. Solubility of α tegafur, solvent sorption …
Dielectric and dynamic-mechanical behaviour of ethylene-vinyl alcohol copolymers
1983
Abstract Dynamic-mechanical and dielectric measurements on ethylene-vinyl alcohol copolymers with two different vinyl alcohol contents and, for comparison on polyvinylalcohol and low density polyethylene, have been carried out in order to clarify the nature of the relaxation peak. The relaxation peak observable in the dielectric loss curves of the copolymers has been assigned to the interfacial polarization, MWS type, occurring between hydrogen bonded hydroxyl groups and the apolar polyethylene segments. The shoulder also present in the e″-T curves of the copolymers seems to correspond to the glass transition peak which is hidden since the dielectric loss curve increases quickly because of …
Mechanical reinforcement of electrospun poly(vinyl alcohol) by α-FeOOH nanowires
2016
The authors kindly acknowledge the financial support of the Estonian Research Council for the post-doctoral research grants of personal research funding in projects PUT1096 and PUTJD578 as well as Institutional Research Funding Projects, IUT20-17, and IUT23-7.
DSC Studies and Stability of Frozen Foods
1991
This paper discusses the role played by the “WLF decrease in viscosity” above the temperature of the glass transition (Tg) in the temperature dependence of the stability of frozen foods. In the first part, the complex features observed before the melting endotherm on DSC/DTA thermograms of sugar-water solutions are examined; they are suggested to be representative of a glass transition associated with enthalpy relaxation. In the second part, the values of Tg for some complex foods are discussed. It is shown that ice melting adds an important contribution to the WLF effect on the decrease of the viscosity of the freeze-concentrated phase. The temperature dependence of the deterioration proce…