Zobrazeno 1 - 10 of 18 pro vyhledávání: '"V. G. Zakzhevskii"'
1
Interpretation of photoelectron spectra using the semiempirical AM-1 method I. Nitroazoles
Autor: V. K. Turchaninov, V. G. Zakzhevskii, A. F. Ermikov, L. A. Es'kova, David Danovich
Publikováno v: Bulletin of the Academy of Sciences of the USSR Division of Chemical Science. 40:2181-2184
Use of the single particle Green's function in semiempirical calculations (AM-1) of the ionization energies of nitroazoles provides satisfactory agreement with photoelectron spectroscopy data.
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::69af86d1c0a8333ea9fe753b8b81cb02
https://doi.org/10.1007/bf00961033
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2
Features of a theoretical description of ionization potentials of the LiF molecule and electron affinity of the F atom
Autor: V. G. Zakzhevskii
Publikováno v: Theoretical and Experimental Chemistry. 26:676-679
We have performed calculations of the ionization potentials of the LiF molecule and the electron affinity of the F atom (as the ionization potential of F−) by the Green's function method in the approximation adapted for calculation of the ionizatio
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::89be53ac6169b479adae7d8ce04936ad
https://doi.org/10.1007/bf00536436
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3
Interpretation of photoelectron spectra in the AM1 semiempirical method. 3. 2-Substituted benzimidazoles
Autor: A. F. Ermikov, L. V. Baikalova, V. K. Turchaninov, V. G. Zakzhevskii
Publikováno v: Bulletin of the Russian Academy of Sciences Division of Chemical Science. 41:684-686
Analysis of photoelectron spectra of 2-substituted benzimidazoles showed that their orbital structure is determined by the form and energy position of the fragment orbital (π-symmetry) of the substituent.
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::07bbe0a1d0dd0e742704f8f15ab115ff
https://doi.org/10.1007/bf01150892
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5
Theoretical study on isomerization of M2X4 molecules (M = B, Al; H = F) with transformation of the covalent X2M-MX2 bond into M+·[MX4]−
Autor: V. G. Zakzhevskii, O. P. Charkin
Publikováno v: Chemical Physics Letters. 90:117-121
Potential energy surfaces of B2H4, Al2H4 and B2F4, AlBF4, AlBF4, Al2F4 were calculated ab initio using double-zeta basis sets. Unlike B2F4 with a symmetrical covalent structure X2B-BX2, the salt-like structure M+[MX4]− appears to be advantageous fo
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ba13ff84e97f42ef9d13d6dd7c635472
https://doi.org/10.1016/0009-2614(82)83623-3
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6
Ab initio investigations of structure and stability of the LiBeF3 molecule
Autor: V. G. Zakzhevskii, Alexander I. Boldyrev, O. P. Charkin
Publikováno v: Chemical Physics Letters. 70:147-150
Ab initio calculations of the potential energy surface of LiBeF 3 have been performed using the basis set of Roos and Siegbahn. The extremum and saddle points were made more precise with Huzinaga-Dunning basis sets in double-and triple-zeta contracti
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c8a52538de01f5a1905a31aed7890864
https://doi.org/10.1016/0009-2614(80)80081-9
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7
Theoretical calculations of gaseous complexation energies for the [MFk+1]− and L[MFk+1] fluorides
Autor: O. P. Charkin, V. G. Zakzhevskii, Alexander I. Boldyrev
Publikováno v: Chemical Physics Letters. 81:93-97
Ab initio calculations of the gaseous complexation energies of the [MF k +1 ] − and L[MF k +1 ] fluorides were performed using the double-zeta basis set of Huzinaga and Dunning. The results are compared with experimental data.
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::fac945e6f08d329d889e2047516f631f
https://doi.org/10.1016/0009-2614(81)85334-1
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8
AB initio calculations of the structure, force field and frequencies of normal modes of Li2F2
Autor: Alexander I. Boldyrev, V. G. Zakzhevskii, V.G. Solomonik, O. P. Charkin
Publikováno v: Chemical Physics Letters. 73:58-61
Ab initio calculations of thc structure, force field and frequencies of normal modes of the Li2F2 molecule have been carried out, using the basis sets of Roos and Siegbalin, and Huzinaga and Dunning in a double-zeta contraction The calculations repro
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::771abe82d83e370059c5c60603c27abc
https://doi.org/10.1016/0009-2614(80)85202-x
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