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pro vyhledávání: '"Markku Räsänen"'
Thioformic acid (TFA) is the sulfur analog of formic acid, the simplest organic acid. It has three analogues HCOSH, HCSOH, and HCSSH, each of them having two rotational isomeric (rotameric) forms: trans and cis where the trans form is energetically m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b9c971e2d1844597a7750b64d2b53acd
The thermal decomposition process of HXeCl···H2O in solid Xe is studied, and HCl···H2O is identified as a decomposition product. The production is due to the two-body (2B) decomposition of HXeCl moiety, in agreement with theoretical predictions
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https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7efb4dcb8a2745967171002ea175bfca
https://doi.org/10.26434/chemrxiv.10075409
https://doi.org/10.26434/chemrxiv.10075409
Autor:
Brian Albee, Nanna Myllys, R. Benny Gerber, Jiří Šebek, Roie Knaanie, Leonid Khriachtchev, Eric O. Potma, Markku Räsänen, Masashi Tsuge
Publikováno v:
The Journal of Physical Chemistry A. 120:3380-3389
First-principles anharmonic calculations are carried out for the CH stretching vibrations of isolated toluene and compared with the experimental infrared spectra of isotopologues of toluene in a Ne matrix at 3 K and of liquid toluene at room temperat
Autor:
Craig Murray, Markku Räsänen, Elizabeth S. Foreman, Kara M. Kapnas, R. Benny Gerber, Jaroslaw Kalinowski
Publikováno v:
Physical Chemistry Chemical Physics. 18:10941-10946
The excited states of the Criegee intermediate CH2OO are studied in molecular dynamics simulations using directly potentials from multi-reference perturbation theory (MR-PT2). The photoexcitation of the species is simulated, and trajectories are prop
Publikováno v:
Journal of Chemical Physics; 2015, Vol. 142 Issue 14, p1-8, 8p, 1 Diagram, 5 Charts, 6 Graphs
Publikováno v:
Chemical Physics Letters. 739:136987
The thermal decomposition process of HXeCl···H2O in solid Xe is studied, and HCl···H2O is identified as a decomposition product. The production is due to the two-body (2B) decomposition of HXeCl moiety, in agreement with theoretical predictions
Publikováno v:
RSC Advances. 5:35783-35791
The HKrCCH⋯HCCH complex is identified in a Kr matrix with the H–Kr stretching bands at 1316.5 and 1305 cm−1. The monomer-to-complex shift of the H–Kr stretching mode is about +60 cm−1, which is significantly larger than that reported previo
Autor:
Alexander V. Nemukhin, Natalya Andrijchenko, Leonid Khriachtchev, Qian Cao, Alexander Ermilov, Markku Räsänen
Publikováno v:
The Journal of Physical Chemistry A. 119:2587-2593
We have investigated noncovalent interactions of two aromatic compounds (toluene and p-cresol) with Xe atoms by using infrared spectroscopy in a Ne matrix and quantum chemical calculations. The present results show that the methyl group of these mole
Autor:
Marianna Kemell, Markku Räsänen, Esa Puukilainen, Mikko Ritala, Leonid Khriachtchev, Timur Nikitin, S. Novikov
Publikováno v:
Science of Advanced Materials. 6:1000-1010
Publikováno v:
Chemical Physics Letters. 594:18-22
HXeBr in CO 2 and Xe environments is modeled at the B3LYP-D level of theory, using a full single shell of CO 2 molecules and Xe atoms around the HXeBr molecule. For the CO 2 environment, the optimized structure indicates a double substitutional site