Výsledky vyhledávání - "D. G. Urvaev"

Peculiarities of the electronic spectra of the hydronium ion and 1(H3O+-nH2O) (n = 1–3, 5, 6) small clusters

Autor: Yu. V. Zaika, K. S. Davydov, A. N. Kazaeva, G. I. Kobzev, D. G. Urvaev

Publikováno v: Russian Journal of Physical Chemistry B. 9:201-210

The SA-MCSCF/6–311G** method is used to construct and analyze the potential energy surface of the ground and excited states of the first eleven excited states for the reaction of formation of the hydronium ion. Density functional theory (DFT) in co

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1ff7ec8805c58d8b0c8971012c82d9dc
https://doi.org/10.1134/s1990793115020128

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Spin-orbit coupling effects in the gas-phase reaction Se + O2

Autor: Yu. V. Zaika, G. I. Kobzev, D. G. Urvaev, K. S. Davydov

Publikováno v: Russian Journal of Inorganic Chemistry. 57:1470-1483

The potential energy surface sections of the ground and excited states of the SeOO (Cs) superoxo complex have been constructed on the basis of spin-orbit coupling calculations. The activation barriers to the forward and reverse reactions—superoxide

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2d87b1bf5f18a4ed13bb20516399e0dc
https://doi.org/10.1134/s0036023612060150

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Theoretical study of the features of the nuclear-chemical synthesis of phenyl-substituted picoline derivatives

Autor: A. N. Kazaeva, K. C. Davydov, Yu. V. Zaika, D. G. Urvaev, G. I. Kobzev

Publikováno v: Russian Journal of General Chemistry. 82:1873-1877

Sections of potential energy surfaces (PES) of phenyl cation addition to picolines were constructed using the DFT/B3LYP and MRCI methods. In the framework of the SA-MCSCF method energies of excited states of the products and intermediates in the reac

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::455286735ed795d5ccf9e9b9ff93c06d
https://doi.org/10.1134/s1070363212110254

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A quantum chemical study of photochemical processes in the reaction Se + O2 → SeO2 with allowance for the spin orbit interaction

Autor: K. S. Davydov, Yu. V. Zaika, D. G. Urvaev, G. I. Kobzev

Publikováno v: Journal of Structural Chemistry. 53:12-27

DFT, SA-MCSCF, and MRMP/MCQDPT2 methods in the 6-311++G(2d) basis set are employed to consider the features of the formation reaction of key intermediates (SeOO, Se(O2)) and photochemical dissociation of selenium dioxide with the formation of singlet

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1058e70f95382dd92c06d8b46b7fee41
https://doi.org/10.1134/s0022476612010027

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The electronic and spin properties of excited Se-O2 intermediates

Autor: D. G. Urvaev, G. I. Kobzev

Publikováno v: Russian Journal of Physical Chemistry A. 84:1202-1209

Nonempirical calculations performed by various methods were used to estimate the structure and stability of Se-O2 intermediates containing active oxygen forms and reveal possible channels of their formation. The electronic and spin properties of grou

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e9f1373d479b02e57ff696bd9a93751b
https://doi.org/10.1134/s0036024410070204

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The nature of molecular oxygen binding and activation in Mn-O2 complex

Autor: D. G. Urvaev, G. I. Kobzev

Publikováno v: Journal of Structural Chemistry. 47:608-615

Non-empirical calculations of CASSCF energies, electric dipole moments, Einstein coefficients, matrix elements of the operator of spin-orbital interaction between states of different multiplicity in a model complex 6,8[Mn-O2] of C 2v symmetry have be

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::4bbdfaf99bbd550144c9463556a4a701
https://doi.org/10.1007/s10947-006-0346-0

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