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Calculation of nuclear magnetic shielding constants by the method of gauge-invariant atomic orbitals using Gaussian functions

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dc.contributor.author Aminova R.
dc.contributor.author Zoroatskaya H.
dc.contributor.author Samitov Y.
dc.date.accessioned 2018-09-14T20:12:07Z
dc.date.available 2018-09-14T20:12:07Z
dc.date.issued 1979
dc.identifier.issn 0022-2364
dc.identifier.uri https://dspace.kpfu.ru/xmlui/handle/net/132217
dc.description.abstract It has been shown that the using of the gauge-invariant atomic orbitals together with Gaussian expansion of orbitals allows one to obtain satisfactory results for the proton magnetic shielding constants without an average excitation energy approach, the wave functions being obtained by any MO LCAO method. It is necessary to employ a more complicated variation function for the calculations of 13C shielding constants. The proton and 13C shielding constants have been calculated for a number of molecules (CH4, C2H6, CH3NH2, CH3OH, CH3F). The simple functions, obtained by extended Hückel and INDO methods have been used as unperturbed solutions. Comparison with ab initio calculations and experimental data have been carried out. © 1979.
dc.relation.ispartofseries Journal of Magnetic Resonance (1969)
dc.title Calculation of nuclear magnetic shielding constants by the method of gauge-invariant atomic orbitals using Gaussian functions
dc.type Article
dc.relation.ispartofseries-issue 3
dc.relation.ispartofseries-volume 33
dc.collection Публикации сотрудников КФУ
dc.relation.startpage 497
dc.source.id SCOPUS00222364-1979-33-3-SID49249140363


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  • Публикации сотрудников КФУ Scopus [24551]
    Коллекция содержит публикации сотрудников Казанского федерального (до 2010 года Казанского государственного) университета, проиндексированные в БД Scopus, начиная с 1970г.

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