1,675 research outputs found
AYTY: A NEW LINE-LIST FOR HOT FORMALDEHYDE
No full textbegin{abstract}
The ExoMol [1] project aims at providing spectroscopic data for key molecules that can be used to characterize the atmospheres of exoplanets and cool stars. Formaldehyde (HCO) is of growing importance in studying and modelling terrestrial atmospheric chemistry and dynamics. It also has relevance in astrophysical phenomena that include interstellar medium abundance, proto-planetary and cometary ice chemistry and masers from extra-galactic sources. However there gaps in currently available absolute intensities and a lack of higher rotational excitations that makes it unfeasible to accurately model high temperature systems such as hot Jupiters. Here we present textbf{AYTY} [2], a new line list for formaldehyde applicable to temperatures up to 1500 . AYTY contains almost 10 million states reaching rotational excitations up to and over 10 billion transitions at up to 10 000 cm. The line list was computed using the variational ro-vibrational solver TROVE with a refined textit{ab-initio} potential energy surface and dipole moment surface.
end{abstract}
begin{thebibliography}{1}
bibitem{jt528}
J.~Tennyson and S.~N. Yurchenko.
newblock {em MNRAS}, 425:21--33, 2012.
bibitem{jt597}
A.~F. Al-Refaie, S.~N. Yurchenko, A.~Yachmenev, and J.~Tennyson.
newblock {em MNRAS}, 2015.
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Non-resonant Raman spectra of the methyl radical 12CH3 simulated in variational calculations
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Previous issue date: 2019-06-21We report first-principles variational simulation of the non-resonant Raman spectrum for methyl radical (CH) in the electronic ground state. Calculations are based on a high level \emph{ab initio} potential energy and polarizability tensor surfaces of CH and employ accurate variational treatment of the ro-vibrational dynamics implemented in the general code TROVE [S. N. Yurchenko, W. Thiel, and P. Jensen, {\it J. Mol. Spectrosc.} {\bf 245}, 126--140 (2007); A. Yachmenev and S. N. Yurchenko, {\it J. Chem. Phys.} {\bf 143}, 014105 (2015)]. We extend the capabilities of TROVE towards simulations of the Raman spectra, which can in be applied to arbitrary molecule of moderate size. The simulations for CH are found to be in a good agreement with the available experimental data
Rovibrational electric dipole and quadrupole matrix elements for water molecule, in richmol format
No full textRo-vibrational energies, matrix elements of electric dipole and electric quadrupole operators of H216O, calculated using variational approach TROVE, based on spectroscopically-refined potential energy surface and ab initio calculated dipole and quadrupole moment surfaces. The results are stored in HDF5-type file format suitable for the use with richmol program (https://github.com/CFEL-CMI/richmol)
Research articles produced this data:
A. Campargue, S. Kassi, A. Yachmenev, A. Kyuberis, J. Küpper, S. N. Yurchenko, "Observation of electric-quadrupole infrared transitions in water vapor", Phys. Rev. Research 2, 023091 (2020) [10.1103/PhysRevResearch.2.023091]
A. Campargue, A. M. Solodov, A. A. Solodov, A. Yachmenev, S. N. Yurchenko, "Detection of electric-quadrupole transitions in water vapour near 5.4 and 2.5 μm", PCCP 22, 12476-12481 (2020) [10.1039/D0CP01667E]
File "h2o_p48_j40_rovib.h5" contains states up to 15000 cm-1, file "h2o_p48_j40_emax4000_rovib.h5" contains states up to 4000 cm-1 (to be used for Richmol tutorials
Unemployment Benefits and Unemployment Rates of Low-Skilled and Elder Workers in West Germany: A Search Equilibrium Approach
No full textApproach Author & abstract Download 16 References 1 Citations Related works & more Corrections Author Listed: Launov, Andrey ([email protected]) (University of Kent) Wolff, Joachim ([email protected]) (Institute for Employment Research (IAB), Nuremberg) Klasen, Stephan ([email protected]) (University of Göttingen) Registered: Stephan Klasen Abstract In this paper we investigate whether the extension of the entitlement to unemployment benefits in the mid 80s can explain the increase in the unemployment rates of unskilled and elder workers in western Germany. To answer this question we estimate a version of the Burdett-Mortensen search equilibrium model and analyze how workers’ search behaviour responded to these reforms. We try both nonparametric and fully-parametric estimation methods and identify the cases in which the nonparametric approach cannot be applied. We find that the entitlement reforms are largely responsible for the increase of unemployment among unskilled workers
Unemployment Benefits and Unemployment Rates of Low-Skilled and Elder Workers in West Germany: A Search Equilibrium Approach
No full textApproach Author & abstract Download 16 References 1 Citations Related works & more Corrections Author Listed: Launov, Andrey ([email protected]) (University of Kent) Wolff, Joachim ([email protected]) (Institute for Employment Research (IAB), Nuremberg) Klasen, Stephan ([email protected]) (University of Göttingen) Registered: Stephan Klasen Abstract In this paper we investigate whether the extension of the entitlement to unemployment benefits in the mid 80s can explain the increase in the unemployment rates of unskilled and elder workers in western Germany. To answer this question we estimate a version of the Burdett-Mortensen search equilibrium model and analyze how workers’ search behaviour responded to these reforms. We try both nonparametric and fully-parametric estimation methods and identify the cases in which the nonparametric approach cannot be applied. We find that the entitlement reforms are largely responsible for the increase of unemployment among unskilled workers
High accuracy potential energy surface, dipole moment surface, rovibrational energies and line list calculations for 14NH3
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Previous issue date: 6We present a new spectroscopic potential energy surface (PES) for NH, produced by refining a high accuracy textit{ab initio} PESfootnote{Oleg L. Polyansky, Roman I. Ovsyannikov, Aleksandra A. Kyuberis, Lorenzo Lodi, Jonathan Tennyson, Andrey Yachmenev, Sergei N. Yurchenko, Nikolai F. Zobov, textit{J. Mol. Spec.}, 327 (2016) 21-30} to experimental energy levels taken predominantly from MARVELfootnote{Afaf R. Al Derzia, Tibor Furtenbacher, Jonathan Tennyson, Sergei N. Yurchenko, Attila G. Császár, textit{J. Quant. Spectrosc. Rad. Trans.}, 161 (2015) 117-130}. The PES reproduces 1722 matched J=0-8 experimental energies with a root-mean-square error of 0.035 cm-1 under 6000 cm and 0.059 under 7200 cm. In conjunction with a new DMS calculated using multi reference configuration interaction (MRCI) and H=aug-cc-pVQZ, N=aug-cc-pWCVQZ basis sets, an infrared (IR) line list has been computed which is suitable for use up to 2000 K. The line list is used to assign experimental lines in the 7500 - 10,500 cm region and previously unassigned lines in HITRAN in the 6000-7000 cm region
In memory of Andrey A. Aleksandrov (1946?2015)
No full textOn March, 17th, 2015 professor Andrey A. Alexandrov, the chief of functional cardiology department at Endocrinology Research Centre passed away. Andrey A. Alexandrov graduated from 2nd Moscow Medical Institute in 1971. In 1979 finished his PhD and in 1989 his doctoral research on topic ?Hormonal regulation and carbohydrate metabolism in patients with heart attack?. From 1999 to present time was the Chief of cardiology department at Endocrinology Research Centre. Alexandrov is the author of more than 420 publications, he supervised 13 PhDs and 1 doctoral research. We will remember him as a high level professional, great scientist, talented teacher and charming person.
Nonresonant Raman spectra of the methyl radical CH simulated in variational calculations
No full textWe report first-principles variational simulation of the non-resonant Raman spectrum for the methyl radical (CH) in the electronic ground state. Calculations are based on a high level ab initio potential energy and dipole moment surfaces of CH and employ the accurate variational treatment of the ro-vibrational dynamics implemented in the general code TROVE [S. N. Yurchenko, W. Thiel, and P. Jensen, J. Mol. Spectrosc. 245, 126–140 (2007); A. Yachmenev and S. N. Yurchenko, J. Chem. Phys. 143, 014105 (2015)]. TROVE can be applied to arbitrary molecules of moderate size and we extend here its capabilities towards simulations of Raman spectra. The simulations for CH are found to be in a good agreement with the available experimental data
Andrey Bely: A Critical Review
No full textAndrey Bely, novelist, essayist, theoretician, critic, and poet, was a central figure in the Russian Symbolist movement of the 1920s, the most important literary movement in Russia in this century. Bely articulated a Symbolist aesthetic and originated a new approach to the study of Russian metrics and versification, giving rise to a new scholarly discipline that still thrives in the West.
Although regarded by some critics, including Vladimir Nabokov, as the author of the greatest Russian novel of this century, Bely has been nearly forgotten in his native country for ideological reasons. In the West he remains little known and generally under-valued. But with recent English translations of Kotik Letaev and his masterpiece, Petersburg, interest in Bely is increasing. Janecek\u27s book brings together some of the best modern scholarship on Bely and the Russian Symbolist movement of the 1920s.
Gerald Janecek is associate professor of Russian at the University of Kentucky.https://uknowledge.uky.edu/upk_slavic_languages_and_societies/1001/thumbnail.jp
Andrey Kiselev: the life and the legend
No full textThis article is devoted to Andrey Kiselev, probably the most well-known Russian author of mathematics textbooks. His books remained in schools for nearly one hundred years, and his name became legendary, symbolizing the “good old days” when all was supposedly well with mathematics education. Meanwhile, even in Russia, let alone abroad, many aspects of Kiselev’s life are little known. Their study facilitates a better understanding of the complicated nature of the development of Russian and Soviet mathematics education, including the connection between them and seemingly distant social-political issues. The present article undertakes such a study. The author draws on his Russian publications, materials from Russian archives, and other primary sources
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