Zobrazeno 1 - 10
of 25
pro vyhledávání: '"Roman I. Ovsyannikov"'
Autor:
Roman I. Ovsyannikov, Vladimir Yu. Makhnev, Nikolai F. Zobov, Jacek Koput, Jonathan Tennyson, Oleg L. Polyansky
Publikováno v:
The Journal of chemical physics. 156(16)
A highly accurate, (HF)2 potential energy surface (PES) is constructed based on ab initio calculations performed at the coupled-cluster single double triple level of theory with an aug-cc-pVQZ-F12 basis set at about 152 000 points. A higher correlati
Autor:
Thibault Bertin, Roman I. Ovsyannikov, Vladimir Yu. Makhnev, Antonín Knížek, Jonathan Tennyson, Svatopluk Civiš, Martin Ferus, N. F. Zobov, Oleg L. Polyansky, J. Vander Auwera
Publikováno v:
Journal of quantitative spectroscopy & radiative transfer, 273
Two sets of NH3 absorption spectra covering the 0.793 μm region are recorded using two Bruker IFS 125 HR Fourier transform spectrometers. Three unapodized absorption spectra are recorded in Brussels over the range 11000−14500 cm−1 and the positi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4289c83e819b5544f96731593708b3f9
http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/331360
http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/331360
Autor:
Oleg L. Polyansky, Vladimir Yu. Makhnev, Nikolai F. Zobov, S.P. Belov, Roman I. Ovsyannikov, Jonathan Tennyson, Mikhail Yu. Tretyakov
A very accurate, (HF)$_2$ potential energy surface (PES) due to Huang et al. (J. Chem. Phys., 150, 154302 (2019)) is used to calculate the energy levels of the HF dimer by solving the nuclear-motion Schr\"{o}dinger equation using variational program
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1d0762913b26fd20aac6527a6ee2788b
http://arxiv.org/abs/2107.09014
http://arxiv.org/abs/2107.09014
Publikováno v:
Journal of Chemical Theory and Computation. 13:4368-4381
We present a general, numerically motivated approach to the construction of symmetry adapted basis functions for solving ro-vibrational Schr\"{o}dinger equations. The approach is based on the property of the Hamiltonian operator to commute with the c
Autor:
Roland Tóbiás, N. F. Zobov, Aleksandra A. Kyuberis, Attila G. Császár, Oleg L. Polyansky, Tibor Furtenbacher, Roman I. Ovsyannikov, Jonathan Tennyson
Publikováno v:
Journal of Physical and Chemical Reference Data. 49:043103
The W2020 database of validated experimental transitions and accurate empirical energy levels of water isotopologues, introduced in the work of Furtenbacher et al. [J. Phys. Chem. Ref. Data 49, 033101 (2020)], is updated for H216O and newly populated
Autor:
Andrey Yachmenev, Roman I. Ovsyannikov, Sergei N. Yurchenko, Nikolai F. Zobov, Aleksandra A. Kyuberis, Lorenzo Lodi, Jonathan Tennyson, Oleg L. Polyansky
Publikováno v:
Journal of Molecular Spectroscopy. 327:21-30
An ab initio potential energy surface (PES) for gas-phase ammonia NH3 has been computed using the methodology pioneered for water (Polyansky et al., 2013). Multireference configuration interaction calculations are performed at about 50 000 points usi
Autor:
Ahmed Al-Refaie, Sergei N. Yurchenko, Oleg L. Polyansky, Jonathan Tennyson, Roman I. Ovsyannikov
Publikováno v:
Monthly Notices of the Royal Astronomical Society. 461:1012-1022
A computed line list for hydrogen peroxide, H$_2{}^{16}$O$_2$, applicable to temperatures up to $T=1250$~K is presented. A semi-empirical high accuracy potential energy surface is constructed and used with an {\it ab initio} dipole moment surface as
Autor:
Roman I. Ovsyannikov, Ahmed Al-Refaie, Jonathan Tennyson, Oleg L. Polyansky, Sergei N. Yurchenko
Publikováno v:
Journal of Molecular Spectroscopy. 318:84-90
A room temperature line list for hydrogen peroxide is computed using a high level ab initio potential energy surface by Malyszek and Koput (2013) with a small adjustment of the equilibrium geometry and height of the torsional barrier and a new ab ini
Autor:
Sergei N. Yurchenko, Oleg L. Polyansky, Alec Owens, Roman I. Ovsyannikov, Vladimír Špirko, Walter Thiel
The mass sensitivity of the vibration-rotation-inversion transitions of H$_3{}^{16}$O$^+$, H$_3{}^{18}$O$^+$, and D$_3{}^{16}$O$^+$ is investigated variationally using the nuclear motion program TROVE~\citep{TROVE:2007}. The calculations utilize new
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f125ca84fa68dec37dd0b8900fb71d64
Autor:
Roman I. Ovsyannikov, Jonathan Tennyson, Robert J. Hargreaves, N. F. Zobov, Oleg L. Polyansky, Martin Ferus, Emma J. Barton, Sergei N. Yurchenko, Alain Campargue, S. Béguier, Svatopluk Civiš, Aleksandra A. Kyuberis
Publikováno v:
Journal of Quantitative Spectroscopy and Radiative Transfer
Journal of Quantitative Spectroscopy and Radiative Transfer, Elsevier, 2017, 203, pp.392-397. 〈10.1016/j.jqsrt.2017.03.042〉
Journal of Quantitative Spectroscopy and Radiative Transfer, Elsevier, 2017, 203, pp.392-397. ⟨10.1016/j.jqsrt.2017.03.042⟩
Journal of Quantitative Spectroscopy and Radiative Transfer, Elsevier, 2017, 203, pp.392-397. 〈10.1016/j.jqsrt.2017.03.042〉
Journal of Quantitative Spectroscopy and Radiative Transfer, Elsevier, 2017, 203, pp.392-397. ⟨10.1016/j.jqsrt.2017.03.042⟩
An ammonia absorption spectrum recorded at room temperature in the region 8800–10,400 cm−1 is analysed using a variational line list, BYTe, and ground state energies determined using the MARVEL procedure. BYTe is used as a starting point to initi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fcca73f60e4fba1503949cc9aceccfbc
https://hal.archives-ouvertes.fr/hal-01765956
https://hal.archives-ouvertes.fr/hal-01765956