Výsledky vyhledávání - "Irina I. Mizus"

A global potential energy surface for H3+

Autor: Irina I. Mizus, Jonathan Tennyson, Laura K. McKemmish, Oleg L. Polyansky, Alexander Alijah, Nikolai F. Zobov

Publikováno v: Molecular Physics
Molecular Physics, Taylor & Francis, 2018, 117 (13), pp.1663-1672. ⟨10.1080/00268976.2018.1554195⟩

A globally correct potential energy surface (PES) for the \hp\ molecular ion is presented. The Born-Oppenheimer (BO) \ai\ grid points of Pavanello et. al. [\textit{J. Chem. Phys.} {\bf 136}, 184303 (2012)] are refitted as BOPES75K, which reproduces t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e1e073b4662bc198dec79171a6cba394
https://doi.org/10.1080/00268976.2018.1554195

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High-accuracy water potential energy surface for the calculation of infrared spectra

Autor: Irina I. Mizus, Vladimir Yu. Makhnev, Jonathan Tennyson, Nikolai F. Zobov, Aleksandra A. Kyuberis, Oleg L. Polyansky

Transition intensities for small molecules such as water and CO$_2$ can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high accuracy ab initio dipo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8331e14c69c2b5192f38baa55255b5c8
https://europepmc.org/articles/PMC5805917/

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A new spectroscopically-determined potential energy surface and \emph{ab initio} dipole moment surface for high accuracy HCN intensity calculations

Autor: Irina I. Mizus, Aleksandra A. Kyuberis, Oleg L. Polyansky, Vladimir Yu. Makhnev, Nikolai F. Zobov, Jonathan Tennyson

Calculations of transition intensities for small molecules like H$_2$O, CO, CO$_2$ based on s high-quality potential energy surface (PES) and dipole moment surface (DMS) can nowadays reach sub-percent accuracy. An extension of this treatment to a sys

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ExoMol molecular line lists XX: a comprehensive line list for H$_3^+$

Autor: Oleg L. Polyansky, Alexander Alijah, Nikolai F. Zobov, Sergei N. Yurchenko, Aleksandra A. Kyuberis, Lorenzo Lodi, Jonathan Tennyson, Irina I. Mizus

H$_3^+$ is a ubiquitous and important astronomical species whose spectrum has been observed in the interstellar medium, planets and tentatively in the remnants of supernova SN1897a. Its role as a cooler is important for gas giant planets and exoplane

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Spectroscopy of H 3 + based on a new high-accuracy global potential energy surface

Autor: Alexander Alijah, Roman I. Ovsyannikov, Nikolai F. Zobov, Tamás Szidarovszky, Lorenzo Lodi, Attila G. Császár, Oleg L. Polyansky, Jonathan Tennyson, Irina I. Mizus

Publikováno v: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. 370:5014-5027

The molecular ion is the simplest polyatomic and poly-electronic molecular system, and its spectrum constitutes an important benchmark for which precise answers can be obtained ab initio from the equations of quantum mechanics. Significant progress i

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::89c25de1af4627a34bea68744ece5c1d
https://doi.org/10.1098/rsta.2012.0014

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Global spectroscopy of the water monomer

Autor: Oleg V. Boyarkin, Sergei N. Yurchenko, Lorenzo Lodi, Oleg L. Polyansky, Jonathan Tennyson, Attila G. Császár, N. F. Zobov, Irina I. Mizus

Publikováno v: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. 370:2728-2748

Given the large energy required for its electronic excitation, the most important properties of the water molecule are governed by its ground potential energy surface (PES). Novel experiments are now able to probe this surface over a very extended en

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::90fc89efcc33c03c2dc6b1b118547f00
https://doi.org/10.1098/rsta.2011.0259

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Communication: Visible line intensities of the triatomic hydrogen ion from experiment and theory

Autor: Max H. Berg, Florian Grussie, Ludwik Adamowicz, Oleg L. Polyansky, Jonathan Tennyson, Annemieke Petrignani, Nikolai F. Zobov, Andreas Wolf, Michele Pavanello, Irina I. Mizus

Publikováno v: The Journal of Chemical Physics

The visible spectrum of H3+ is studied using high-sensitivity action spectroscopy in a cryogenic radiofrequency multipole trap. Advances are made to measure the weak ro-vibrational transitions from the lowest rotational states of H3+ up to high excit

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5d0da954cd5ebdb4963b1be632c45923
https://pubmed.ncbi.nlm.nih.gov/25554125

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IUPAC critical evaluation of the rotational-vibrational spectra of water vapor, Part III: Energy levels and transition wavenumbers for H216O

Publikováno v: Journal of Quantitative Spectroscopy and Radiative Transfer
Journal of Quantitative Spectroscopy and Radiative Transfer, Elsevier, 2013, 117, pp.29-58. 〈10.1016/J.JQSRT.2012.10.002〉
Journal of Quantitative Spectroscopy and Radiative Transfer, Elsevier, 2013, 117, pp.29-58. ⟨10.1016/J.JQSRT.2012.10.002⟩

International audience; This is the third of a series of articles reporting critically evaluated rotational-vibrational line positions, transition intensities, and energy levels, with associated critically reviewed labels and uncertainties, for all t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8e377b64becfd96af5a55feb78adced9
https://hal.archives-ouvertes.fr/hal-01005784

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