Ab initio study of the ground state properties of molecular oxygen

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dc.contributor.author Boris F. Minaev
dc.date.accessioned 2013-06-12T08:05:37Z
dc.date.available 2013-06-12T08:05:37Z
dc.date.issued 2013-06-12
dc.identifier.uri http://repository.enu.kz/handle/data/9379
dc.description.abstract The electric and magnetic properties of the ground state of oxygen molecule are calculated by multiconfiguration self-consisted field (MCSCF) method and compared with experimental data: the quadrupole moment, polarizability, the 17Onuclear quadrupole coupling constant, magnetizability tensor, nuclear spin–rotation coupling constant and rotational g factor. The last two constants are calculated for all possible isotope modifications. The rotational, ESR and NMR spectra are discussed. Fermi-contact hyperfine coupling parameter is additionally estimated by different methods. The NMR chemical shielding tensor for 17O16O species at high temperature limit (without electron spin contribution) is predicted. Potential energy curves for 10 excited bound states and the internuclear distance dependence of the studied properties are also presented. ru_RU
dc.language.iso en ru_RU
dc.subject Dioxygen ru_RU
dc.subject Quadrupole moment ru_RU
dc.subject Polarizability ru_RU
dc.subject Magnetic properties ru_RU
dc.title Ab initio study of the ground state properties of molecular oxygen ru_RU
dc.type Article ru_RU

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