Výsledky vyhledávání - "Yulia N. Kalugina"

Rotational excitation of C2(X1Σg+) by para- and ortho-H2

Publikováno v: RSC Advances. 10:8580-8585

A new four dimensional (4D) potential energy surface for the C2(X1Σg+)–H2 van der Waals system is generated. The potential was obtained from a multi-reference internally contracted configuration-interaction method including the Davidson correction

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8f10584a78bde1d4c99b756190a2c814
https://doi.org/10.1039/c9ra10319h

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Collisional excitation of NH by H

Autor: Paul, Pirlot, Yulia N, Kalugina, Ragav, Ramachandran, Guillaume, Raffy, Paul J, Dagdigian, François, Lique

Publikováno v: The Journal of chemical physics. 155(13)

Collisional data for the excitation of NH by H

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::0004ac5fd91a0144aaee637433b2f4ad
https://pubmed.ncbi.nlm.nih.gov/34624970

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Fitting potential energy and induced dipole surfaces of the van der Waals complex CH

Autor: Artem A, Finenko, Daniil N, Chistikov, Yulia N, Kalugina, Eamon K, Conway, Iouli E, Gordon

Publikováno v: Physical chemistry chemical physics : PCCP. 23(34)

We present an extensive study of the five-dimensional potential energy and induced dipole surfaces of the CH

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::80c0763741d28c502091e6bc92b56206
https://pubmed.ncbi.nlm.nih.gov/34612387

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Simulation of collision-induced absorption spectra based on classical trajectories and ab initio potential and induced dipole surfaces. II. CO

Autor: Daniil N, Chistikov, Artem A, Finenko, Yulia N, Kalugina, Sergei E, Lokshtanov, Sergey V, Petrov, Andrey A, Vigasin

Publikováno v: The Journal of chemical physics. 155(6)

This paper presents further development of the new semi-classical trajectory-based formalism described in Paper I [Chistikov et al., J. Chem. Phys. 151, 194106 (2019)]. We report the results of simulation and analysis of the low-frequency collision-i

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::43cc2960c968b0027d0b3ba075649d63
https://pubmed.ncbi.nlm.nih.gov/34391370

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Ab initio study of the O

Autor: Yulia N, Kalugina, Oleg, Egorov, Ad, van der Avoird

Publikováno v: The Journal of chemical physics. 155(5)

The formation and destruction of O

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::7d865bf04e76677bee32716714a1e0a1
https://pubmed.ncbi.nlm.nih.gov/34364361

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Collisional excitation of NH by H2: Potential energy surface and scattering calculations

Autor: Ragav Ramachandran, Yulia N. Kalugina, Paul J. Dagdigian, Paul Pirlot, François Lique, Guillaume Raffy

Publikováno v: Journal of chemical physics. 2021. Vol. 155, № 13. P. 134303-1-134303-9
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2021, 155 (13), pp.134303. ⟨10.1063/5.0066161⟩
Journal of Chemical Physics, 2021, 155 (13), pp.134303. ⟨10.1063/5.0066161⟩

Collisional data for the excitation of NH by H2 are key to accurately derive the NH abundance in astrophysical media. We present a new four-dimensional potential energy surface (PES) for the NH–H2 van der Waals complex. The ab initio calculations o

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9b149640dc24c6783df8910034bdbd0b
https://vital.lib.tsu.ru/vital/access/manager/Repository/koha:000895926

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Fitting potential energy and induced dipole surfaces of the van der Waals complex CH4–N2 using non-product quadrature grids

Autor: Iouli E. Gordon, Artem A. Finenko, Yulia N. Kalugina, Eamon K. Conway, Daniil N. Chistikov

Publikováno v: Physical chemistry chemical physics. 2021. Vol. 23, № 34. P. 18475-18494

We present an extensive study of the five-dimensional potential energy and induced dipole surfaces of the CH4–N2 complex assuming rigid-rotor approximation. Within the supermolecular approach, ab initio calculations of the interaction energies and

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::70431a2292e7c96964089924fc18f8b0
https://vital.lib.tsu.ru/vital/access/manager/Repository/koha:000902608

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Ab initio study of the O-3-N-2 complex: Potential energy surface and rovibrational states

Autor: Ad van der Avoird, O. V. Egorov, Yulia N. Kalugina

Publikováno v: Journal of Chemical Physics, 155, 5, pp. 1-13
Journal of Chemical Physics, 155, 1-13
Journal of chemical physics. 2021. Vol. 155, № 5. P. 054308-1-054308-12

The formation and destruction of O3 within the Chapman cycle occurs as a result of inelastic collisions with a third body. Since N2 is the most abundant atmospheric molecule, it can be considered as the most typical candidate when modeling energy-tra

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::415f98760b5a6793c7bddbba245ea873
https://repository.ubn.ru.nl/handle/2066/239019

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