Determination of the effective charges of atoms in complexes from the x-ray absorption spectra

Barinskii, R. L.

doi:10.1007/bf00738937

Cited by 4 publications

(2 citation statements)

References 4 publications

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“…The charges are determined by the relation n Ca and n Na denote respectively the number of Ca 2+ and Na + ions per unit cell. The ratio q Si / q Al is found for similar compounds in the literature: q Si / q Al = 0.975 . Supposing that the cationic charges are integral, q Na = +1 e and q Ca = +2 e , then the charge of each of the ions of the zeolite is uniquely determined by q 0 .…”

Section: Theoretical Sectionmentioning

confidence: 68%

Induced Infrared Absorption of Molecular Oxygen Sorbed in Exchanged A Zeolites. 2. Frequency Shift Calculation

1996

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O 2 sorbed in NaA, NaCaA, and CaA exhibits induced infrared bands whose frequencies are differently shifted with respect to the gas phase frequency. In the preceding article, we analyzed the intensity of these bands. The shift depends on the molecule-zeolite interaction, by the variation of the latter with respect to the normal coordinate of the molecule. We have calculated this interaction, to determine the adsorption sites of O 2 in these zeolites. It was shown that the main adsorption site in NaA is in front of the Na III cation. The oxygen molecule can take two orientations, parallel and perpendicular, with respect to the field of the Na + cation. In NaCaA the adsorption site is in front of a Na + or Ca 2+ cation in a site S I . It was shown that the frequency shift depends strongly on the location of the cation in the 6-ring. In CaA, the strongest site seems to be located near a Ca 2+ cation in a S II site in a 8-ring window. The frequency shifts, calculated for all these adsorption sites, depend strongly on the variation of the quadrupole moment and of the parallel and perpendicular polarizability component of the admolecule with respect to the normal coordinate, which are only known up to first order. By adjusting the computed shift to the experimental one, we have been able to calculate a crude value of the second derivative of these molecular quantities with respect to the normal coordinate.

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Section: Theoretical Sectionmentioning

confidence: 68%

Induced Infrared Absorption of Molecular Oxygen Sorbed in Exchanged A Zeolites. 2. Frequency Shift Calculation

1996

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“…Interestingly, in 1948, Pauling [ 65 ] calculated the q c according to Equation (20) without specifying this notion. Table 11 compares that of the experimental q c (determined by X-ray spectroscopy [ 85 , 86 , 87 , 88 ]) with the q c calculated by the EN method in several crystalline compounds.…”

Section: Effective Charges Of Atomsmentioning

confidence: 99%

Energy Electronegativity and Chemical Bonding

Бацанов

2022

Molecules

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Historical development of the concept of electronegativity (EN) and its significance and prospects for physical and structural chemistry are discussed. The current cutting-edge results are reviewed: new methods of determining the ENs of atoms in solid metals and of bond polarities and effective atomic charges in molecules and crystals. The ENs of nanosized elements are calculated for the first time, enabling us to understand their unusual reactivity, particularly the fixation of N2 by nanodiamond. Bond polarities in fluorides are also determined for the first time, taking into account the peculiarities of the fluorine atom’s electronic structure and its electron affinity.

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Introduction to Structural Chemistry

Бацанов¹,

Batsanov²

2012

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Determination of the effective charges of atoms in complexes from the x-ray absorption spectra

Cited by 4 publications

References 4 publications

Induced Infrared Absorption of Molecular Oxygen Sorbed in Exchanged A Zeolites. 2. Frequency Shift Calculation

Induced Infrared Absorption of Molecular Oxygen Sorbed in Exchanged A Zeolites. 2. Frequency Shift Calculation

Energy Electronegativity and Chemical Bonding

Introduction to Structural Chemistry

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