Modified theory of f-f transition intensities and crystal field for systems with anomalously strong configuration interaction

Open Physics ◽  
2008 ◽  
Vol 6 (3) ◽  
Author(s):  
Elena Dunina ◽  
Alexey Kornienko ◽  
Liudmila Fomicheva
Keyword(s):  
Crystal Field ◽  
Configuration Interaction ◽  
Branching Ratios ◽  
The Other ◽  
Stark Splitting ◽  
Satisfactory Description ◽  
First Time ◽  
Modified Theory ◽  
Absorption Transitions ◽  
Good Agreement

AbstractA new theory explaining the intensity of f-f transitions and the crystal field using an approximation of a strong configuration interaction is proposed. The theory enables the anomalous influence of excited configurations with charge transfer on some multiplets of the f shell to be taken into account. With the help of this theory, a satisfactory description of the absorption transitions and luminescence branching ratios from 1 D 2 and 3 P 0 multiplets for the Pr3+ ion in double molybdates has been achieved for the first time. For further validation the theory, was used to provide a description of Stark splitting of Pr3+ — multiplets in elpasolites and determine the covalence parameters; these parameters were found to be in good agreement with values obtained by the other methods.

scholarly journals Direct measurements of OH and other product yields from the HO<sub>2</sub>  + CH<sub>3</sub>C(O)O<sub>2</sub> reaction

2016 ◽  
Vol 16 (6) ◽  
pp. 4023-4042 ◽  
Author(s):  
Frank A. F. Winiberg ◽  
Terry J. Dillon ◽  
Stephanie C. Orr ◽  
Christoph B. M Groß ◽  
Iustinian Bejan ◽  
...  
Keyword(s):  
Rate Coefficient ◽  
Measurement Model ◽  
Branching Ratios ◽  
Rate Coefficients ◽  
Secondary Products ◽  
Title Reaction ◽  
Direct Measurements ◽  
Series Of Experiments ◽  
First Time ◽  
Good Agreement

Abstract. The reaction CH3C(O)O2 + HO2  →  CH3C(O)OOH + O2 (Reaction R5a), CH3C(O)OH + O3 (Reaction R5b), CH3 + CO2 + OH + O2 (Reaction R5c) was studied in a series of experiments conducted at 1000 mbar and (293 ± 2) K in the HIRAC simulation chamber. For the first time, products, (CH3C(O)OOH, CH3C(O)OH, O3 and OH) from all three branching pathways of the reaction have been detected directly and simultaneously. Measurements of radical precursors (CH3OH, CH3CHO), HO2 and some secondary products HCHO and HCOOH further constrained the system. Fitting a comprehensive model to the experimental data, obtained over a range of conditions, determined the branching ratios α(R5a)  =  0.37 ± 0.10, α(R5b) =  0.12 ± 0.04 and α(R5c) =  0.51 ± 0.12 (errors at 2σ level). Improved measurement/model agreement was achieved using k(R5)  =  (2.4 ± 0.4)  ×  10−11 cm3 molecule−1 s−1, which is within the large uncertainty of the current IUPAC and JPL recommended rate coefficients for the title reaction. The rate coefficient and branching ratios are in good agreement with a recent study performed by Groß et al. (2014b); taken together, these two studies show that the rate of OH regeneration through Reaction (R5) is more rapid than previously thought. GEOS-Chem has been used to assess the implications of the revised rate coefficients and branching ratios; the modelling shows an enhancement of up to 5 % in OH concentrations in tropical rainforest areas and increases of up to 10 % at altitudes of 6–8 km above the equator, compared to calculations based on the IUPAC recommended rate coefficient and yield. The enhanced rate of acetylperoxy consumption significantly reduces PAN in remote regions (up to 30 %) with commensurate reductions in background NOx.

scholarly journals Direct measurements of OH and other product yields from the HO<sub>2</sub> + CH<sub>3</sub>C(O)O<sub>2</sub> reaction

2015 ◽  
Vol 15 (20) ◽  
pp. 28815-28866
Author(s):  
F. A. F. Winiberg ◽  
T. J. Dillon ◽  
S. C. Orr ◽  
C. B. M Groß ◽  
I. Bejan ◽  
...  
Keyword(s):  
Rate Coefficient ◽  
Measurement Model ◽  
Branching Ratios ◽  
Rate Coefficients ◽  
Secondary Products ◽  
Title Reaction ◽  
Direct Measurements ◽  
Series Of Experiments ◽  
First Time ◽  
Good Agreement

Abstract. The reaction CH3C(O)O2 + HO2 &amp;rightarrow; CH3C(O)OOH + O2 (Reaction R5a), CH3C(O)OH + O3 (Reaction R5b), CH3 + CO2 + OH + O2 (Reaction R5c) was studied in a series of experiments conducted at 1000 mbar and (293 ± 2) K in the HIRAC simulation chamber. For the first time, products, (CH3C(O)OOH, CH3C(O)OH, O3 and OH) from all three branching pathways of the reaction have been detected directly and simultaneously. Measurements of radical precursors (CH3OH, CH3CHO), HO2 and some secondary products HCHO and HCOOH further constrained the system. Fitting a comprehensive model to the experimental data, obtained over a range of conditions, determined the branching ratios α(R5a) = 0.37 ± 0.10, α(R5b) = 0.12 ± 0.04 and α(R5c) = 0.51 ± 0.12 (errors at 2σ level). Improved measurement/model agreement was achieved using k(R5) = (2.4 ± 0.4) × 10-11 cm3 molecule-1 s-1, which is within the large uncertainty of the current IUPAC and JPL recommended rate coefficients for the title reaction. The rate coefficient and branching ratios are in good agreement with a recent study performed by Groß et al. (2014b); taken together, these two studies show that the rate of OH regeneration through Reaction (R5) is more rapid than previously thought. GEOS-Chem has been used to assess the implications of the revised rate coefficients and branching ratios; the modelling shows an enhancement of up to 5 % in OH concentrations in tropical rainforest areas and increases of up to 10 % at altitudes of 6–8 km above the equator, compared to calculations based on the IUPAC recommended rate coefficient and yield. The enhanced rate of acetylperoxy consumption significantly reduces PAN in remote regions (up to 30 %) with commensurate reductions in background NOx.

Darwin's two competing phylogenetic trees: marsupials as ancestors or sister taxa?

2012 ◽  
Vol 39 (2) ◽  
pp. 217-233 ◽  
Author(s):  
J. David Archibald
Keyword(s):  
Fossil Record ◽  
Evolutionary Biology ◽  
Phylogenetic Trees ◽  
Charles Darwin ◽  
The Other ◽  
Charles Lyell ◽  
Single Origin ◽  
Molecular Studies ◽  
Richard Owen ◽  
First Time

Studies of the origin and diversification of major groups of plants and animals are contentious topics in current evolutionary biology. This includes the study of the timing and relationships of the two major clades of extant mammals – marsupials and placentals. Molecular studies concerned with marsupial and placental origin and diversification can be at odds with the fossil record. Such studies are, however, not a recent phenomenon. Over 150 years ago Charles Darwin weighed two alternative views on the origin of marsupials and placentals. Less than a year after the publication of On the origin of species, Darwin outlined these in a letter to Charles Lyell dated 23 September 1860. The letter concluded with two competing phylogenetic diagrams. One showed marsupials as ancestral to both living marsupials and placentals, whereas the other showed a non-marsupial, non-placental as being ancestral to both living marsupials and placentals. These two diagrams are published here for the first time. These are the only such competing phylogenetic diagrams that Darwin is known to have produced. In addition to examining the question of mammalian origins in this letter and in other manuscript notes discussed here, Darwin confronted the broader issue as to whether major groups of animals had a single origin (monophyly) or were the result of “continuous creation” as advocated for some groups by Richard Owen. Charles Lyell had held similar views to those of Owen, but it is clear from correspondence with Darwin that he was beginning to accept the idea of monophyly of major groups.

Sphagnum mosses (Sphagnaceae, Bryophyta) of mires Chefandzar and Masota in North Ossetia (Caucasus)

2018 ◽  
Vol 52 (2) ◽  
pp. 455-462 ◽  
Author(s):  
G. Ya. Doroshina ◽  
I. A. Nikolajev
Keyword(s):  
Plant Communities ◽  
The Other ◽  
North Caucasus ◽  
Sphagnum Mosses ◽  
Greater Caucasus ◽  
The North ◽  
First Time ◽  
North Ossetia

Sphagnum mires on the Greater Caucasus are rare, characterized by the presence of relict plant communities of glacial age and are in a stage of degradation. The study of Sphagnum of Chefandzar and Masota mires is carried out for the first time. Seven species of Sphagnum are recorded. Their distribution and frequency within the North Caucasus are analyzed. Sphagnum contortum, S. platyphyllum, S. russowii, S. squarrosum are recorded for the first time for the study area and for the flora of North Ossetia. The other mosses found in the study area are listed.

An Epistemological Criticism of Social Entrepreneurship: Is Social Entrepreneurship a Sound Scientific Field of Research

2018 ◽  
Author(s):  
Amir Forouharfar
Keyword(s):  
Social Entrepreneurship ◽  
Social Constructivism ◽  
Social Epistemology ◽  
American English ◽  
Meta Analysis ◽  
Research Question ◽  
Knowledge Structure ◽  
Scientific Field ◽  
The Other ◽  
First Time

The paper was shaped around the pivotal question: Is SE a sound and scientific field of research? The question has given a critical tone to the paper and has also helped to bring out some of the controversial debates in the realm of SE. The paper was organized under five main discussions to be able to provide a scientific answer to the research question: (1)<b> </b>is “social entrepreneurship” an oxymoron?, (2) the characteristics of SE knowledge, (3) sources of social entrepreneurship knowledge, (4) SE knowledge: structure and limitations and (5) contributing epistemology-making concepts for SE.<b> </b>Based on the sections,<b> </b>the study relied on the relevant philosophical schools of thought in <i>Epistemology </i>(e.g. <i>Empiricism</i>, <i>Rationalism</i>, <i>Skepticism</i>, <i>Internalism</i> vs. <i>Externalism</i>,<i> Essentialism, Social Constructivism</i>, <i>Social Epistemology, etc.</i>) to discuss these controversies around SE and proposes some solutions by reviewing SE literature. Also, to determine the governing linguistic discourse in the realm of SE, which was necessary for our discussion,<i> Corpus of Contemporary American English (COCA)</i> for the first time in SE studies was used. Further, through the study, SE buzzwords which constitute SE terminology were derived and introduced to help us narrowing down and converging the thoughts in this field and demarking the epistemological boundaries of SE. The originality of the paper on one hand lies in its pioneering discussions on SE epistemology and on the other hand in paving the way for a construction of sound epistemology for SE; therefore in many cases after preparing the philosophical ground for the discussions, it went beyond the prevalent SE literature through meta-analysis to discuss the cases which were raised. The results of the study verified previously claimed embryonic pre-paradigmatic phase in SE which was far from a sound and scientific knowledge, although the scholarly endeavors are the harbingers of such a possibility in the future which calls for further mature academic discussion and development of SE knowledge by the SE academia.

A Nabatean port on the Red Sea: note on the pottery finds from al-Qusayr (al-Wajh, Saudi Arabia)

2020 ◽  
Author(s):  
Caroline Durand
Keyword(s):  
Saudi Arabia ◽  
19Th Century ◽  
Red Sea ◽  
Point Of View ◽  
The Other ◽  
Trade Routes ◽  
Other Hand ◽  
Roman Egypt ◽  
Pottery Sherds ◽  
First Time

Al-Qusayr is located 40 km south of modern al-Wajh, roughly 7 km from the eastern Red Sea shore. This site is known since the mid-19th century, when the explorer R. Burton described it for the first time, in particular the remains of a monumental building so-called al-Qasr. In March 2016, a new survey of the site was undertaken by the al-‘Ula–al-Wajh Survey Project. This survey focused not only on al-Qasr but also on the surrounding site corresponding to the ancient settlement. A surface collection of pottery sherds revealed a striking combination of Mediterranean and Egyptian imports on one hand, and of Nabataean productions on the other hand. This material is particularly homogeneous on the chronological point of view, suggesting a rather limited occupation period for the site. Attesting contacts between Mediterranean merchants, Roman Egypt and the Nabataean kingdom, these new data allow a complete reassessment of the importance of this locality in the Red Sea trade routes during antiquity.

Status of Family Fissidentaceae in Gujarat

2016 ◽  
Vol 1 (1) ◽  
Author(s):  
D.G. Shah ◽  
D.N. Mehta ◽  
R.V. Gujar
Keyword(s):  
Distinct Species ◽  
The State ◽  
The Other ◽  
Land Plants ◽  
Reproductive Structures ◽  
The Family ◽  
The Status ◽  
Vegetative Characters ◽  
First Time ◽  
Different Parts

Bryophytes are the second largest group of land plants and are also known as the amphibians of the plant kingdom. 67 species of bryophytes have been reported from select locations across the state of Gujrat. The status of family fissidentaceae which is a large moss family is being presented in this paper. Globally the family consists of 10 genera but only one genus, Fissidens Hedw. has been collected from Gujarat. Fissidens is characterized by a unique leaf structure and shows the presence of three distinct lamina, the dorsal, the ventral and the vaginant lamina. A total of 8 species of Fissidens have been reported from the state based on vegetative characters as no sporophyte stages were collected earlier. Species reported from the neighboring states also showed the absence of sporophytes. The identification of different species was difficult due to substantial overlap in vegetative characters. Hence a detailed study on the diversity of members of Fissidentaceae in Gujarat was carried out between November 2013 and February 2015. In present study 8 distinct species of Fissidens have been collected from different parts of the state. Three species Fissidens splachnobryoides Broth., Fissidens zollingerii Mont. and Fissidens curvato-involutus Dixon. have been identified while the other five are still to be identified. Fissidens zollingerii Mont. and Fissidens xiphoides M. Fleisch., which have been reported as distinct species are actually synonyms according to TROPICOS database. The presence of sexual reproductive structures and sporophytes for several Fissidens species are also being reported for the first time from the state.

Multicanonical Molecular Dynamics Simulation Study of the Liquid-Solid and Solid-Solid Transitions in Lennard-Jones Clusters

2011 ◽  
Author(s):  
Toshihiro Kaneko ◽  
Kenji Yasuoka ◽  
Ayori Mitsutake ◽  
Xiao Cheng Zeng
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Transition Temperature ◽  
Peak Position ◽  
Temperature Curve ◽  
Dynamics Simulation ◽  
Lennard Jones ◽  
Dynamics Simulations ◽  
First Time ◽  
Good Agreement

Multicanonical molecular dynamics simulations are applied, for the first time, to study the liquid-solid and solid-solid transitions in Lennard-Jones (LJ) clusters. The transition temperatures are estimated based on the peak position in the heat capacity versus temperature curve. For LJ31, LJ58 and LJ98, our results on the solid-solid transition temperature are in good agreement with previous ones. For LJ309, the predicted liquid-solid transition temperature is also in agreement with previous result.

scholarly journals Responses of the Pheromone-Binding Protein of the Silk Moth Bombyx mori on a Graphene Biosensor Match Binding Constants in Solution

Sensors ◽  
2021 ◽  
Vol 21 (2) ◽  
pp. 499
Author(s):  
Caroline Bonazza ◽  
Jiao Zhu ◽  
Roger Hasler ◽  
Rosa Mastrogiacomo ◽  
Paolo Pelosi ◽  
...  
Keyword(s):  
Bombyx Mori ◽  
Binding Protein ◽  
Binding Constants ◽  
Isoamyl Acetate ◽  
The Other ◽  
Oxide Surface ◽  
Binding Assays ◽  
Pheromone Binding Protein ◽  
Silk Moth ◽  
Good Agreement

An electronic biosensor for odors was assembled by immobilizing the silk moth Bombyx mori pheromone binding protein (BmorPBP1) on a reduced graphene oxide surface of a field-effect transistor. At physiological pH, the sensor detects the B. mori pheromones, bombykol and bombykal, with good affinity and specificity. Among the other odorants tested, only eugenol elicited a strong signal, while terpenoids and other odorants (linalool, geraniol, isoamyl acetate, and 2-isobutyl-3-methoxypyrazine) produced only very weak responses. Parallel binding assays were performed with the same protein and the same ligands, using the common fluorescence approach adopted for similar proteins. The results are in good agreement with the sensor’s responses: bombykol and bombykal, together with eugenol, proved to be strong ligands, while the other compounds showed only poor affinity. When tested at pH 4, the protein failed to bind bombykol both in solution and when immobilized on the sensor. This result further indicates that the BmorPBP1 retains its full activity when immobilized on a surface, including the conformational change observed in acidic conditions. The good agreement between fluorescence assays and sensor responses suggests that ligand-binding assays in solution can be used to screen mutants of a binding protein when selecting the best form to be immobilized on a biosensor.

scholarly journals First Report of blaNDM-1 Bearing IncX3 Plasmid in Clinically Isolated ST11 Klebsiella pneumoniae from Pakistan

2021 ◽  
Vol 9 (5) ◽  
pp. 951
Author(s):  
Hazrat Bilal ◽  
Gaojian Zhang ◽  
Tayyab Rehman ◽  
Jianxion Han ◽  
Sabir Khan ◽  
...  
Keyword(s):  
Sequence Type ◽  
The Other ◽  
High Rate ◽  
Antibiotics Resistance ◽  
New Delhi ◽  
Molecular Type ◽  
Plasmid Analysis ◽  
First Time ◽  
Encoding Genes ◽  
Sequence Types

The New Delhi Metallo-β-lactamase (NDM) is among the most threatening forms of carbapenemases produced by K. pneumoniae, well-known to cause severe worldwide infections. The molecular epidemiology of blaNDM-1-harboring K. pneumoniae is not well elucidated in Pakistan. Herein, we aim to determine the antibiotics-resistance profile, genes type, molecular type, and plasmid analysis of 125 clinically isolated K. pneumoniae strains from urine samples during July 2018 to January 2019 in Pakistan. A total of 34 (27.2%) K. pneumoniae isolates were carbapenemases producers, and 23 (18.4%) harbored the blaNDM-1 gene. The other carbapenemases encoding genes, i.e., blaIMP-1 (7.2%), blaVIM-1 (3.2%), and blaOXA-48 (2.4%) were also detected. The Multi Locus Sequence Typing (MLST) results revealed that all blaNDM-1-harboring isolates were ST11. The other sequence types detected were ST1, ST37, and ST105. The cluster analysis of Xbal Pulsed Field Gel Electrophoresis (PFGE) revealed variation amongst the clusters of the identical sequence type isolates. The blaNDM-1 gene in all of the isolates was located on a 45-kb IncX3 plasmid, successfully transconjugated. For the first time, blaNDM-1-bearing IncX3 plasmids were identified from Pakistan, and this might be a new primary vehicle for disseminating blaNDM-1 in Enterobacteriaceae as it has a high rate of transferability.

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