Zobrazeno 1 - 10
of 18
pro vyhledávání: '"D. M. Kovtun"'
Publikováno v:
High Temperature. 58:78-82
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::66a636d4e7d80a06800517981103f30f
https://doi.org/10.1134/s0018151x20010149
https://doi.org/10.1134/s0018151x20010149
Autor:
D. M. Kovtun, E. L. Osina
Publikováno v:
Russian Journal of Physical Chemistry A. 92:836-839
New calculations of the functions for YF3 and Y2F6 in the gas phase using quantum-chemical calculations by MP2 and CCSD(T) methods are performed in connection with the ongoing work on obtaining reliable thermodynamic data of yttrium halides. The obta
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::34a57391046921df18839dbcc5f5a3d2
https://doi.org/10.1134/s0036024418050242
https://doi.org/10.1134/s0036024418050242
Publikováno v:
Journal of Structural Chemistry. 58:498-507
The structure and internal rotation of the 2-methyl-2-nitropropane molecule is studied by electron diffraction and quantum chemical calculations with the use of microwave and vibrational spectroscopy data. The electron diffraction data are analyzed w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::542932ee0307f38cab311b3f12c9c2ce
https://doi.org/10.1134/s0022476617030106
https://doi.org/10.1134/s0022476617030106
Publikováno v:
Journal of Molecular Structure. 1132:139-148
There exists a noticeable disagreement in the difference of axial and equatorial bond lengths in D 3h symmetry arsenic and phosphorus pentafluorides between the GED data and high level quantum chemical results. In order to resolve this disagreement,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c3799d4f06a4aa1860c16afc4212d1ff
https://doi.org/10.1016/j.molstruc.2016.09.064
https://doi.org/10.1016/j.molstruc.2016.09.064
Publikováno v:
Russian Journal of Physical Chemistry A. 92:2104-2106
Treatment of the literature data on the vapor pressure of yttrium trifluoride using the new thermodynamic functions of YF3 molecules gave a refined value of the sublimation enthalpy of yttrium trifluoride in the form of a monomer and the enthalpy of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::864a3eb5723b774aefe6bce9be2abba2
https://doi.org/10.1134/s0036024418110122
https://doi.org/10.1134/s0036024418110122
Publikováno v:
Journal of Molecular Structure. 1100:311-317
The equilibrium structure of the 2-chloro-3-nitrothiophene molecule and the internal rotation of the nitro group have been studied in gas phase using electron diffraction data and quantum chemical calculations in the framework of the large-amplitude
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7a635026671153b44202b0b2590624f2
https://doi.org/10.1016/j.molstruc.2015.07.016
https://doi.org/10.1016/j.molstruc.2015.07.016
Publikováno v:
The Journal of Physical Chemistry A. 119:1657-1665
Dynamic structural analysis of the molecules possessing large-amplitude degrees of freedom has been attempted by many researchers; however, so far, electron diffraction investigations involved only one large-amplitude coordinate (internal rotation or
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2bed389d1f4531ad8a776eb9e9df1ca1
https://doi.org/10.1021/jp5082774
https://doi.org/10.1021/jp5082774
Publikováno v:
Russian Journal of Physical Chemistry A. 88:652-656
The equilibrium structure of the urotropine molecule is characterized by means of gas electron diffraction (GED) with the involvement of quantum chemistry and vibrational spectroscopy. A structural analysis of the GED data is performed based on the p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::221f616dff59776916d9b057a42b9c44
https://doi.org/10.1134/s0036024414040116
https://doi.org/10.1134/s0036024414040116
Autor:
B. K. Novosadov, A. I. Boltalin, D. M. Kovtun, Yu. I. Tarasov, Igor V. Kochikov, Z. G. Bazhanova
Publikováno v:
Journal of Structural Chemistry. 51:409-418
Quantum chemical calculations of the equilibrium structure, potential energy surface cross-sections along the nonrigid degrees of freedom of (CF3COOAg)2, (CHF2COOAg)2, (CH2FCOOAg)2, and (CH3COOAg)2 dimers and the corresponding monomers are presented.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a82e9579a113bea8d18202e719fd2305
https://doi.org/10.1007/s10947-010-0062-7
https://doi.org/10.1007/s10947-010-0062-7
Publikováno v:
Journal of Molecular Structure. 921:255-263
In this paper, the equilibrium structural parameters of the 2-nitropropane molecule and the barrier of internal rotation of the nitrogroup are determined from the gas electron diffraction data, with the use of quantum chemistry calculations and exper
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4c03a8426fc2dd6bdaae17875f7d5a00
https://doi.org/10.1016/j.molstruc.2008.12.071
https://doi.org/10.1016/j.molstruc.2008.12.071