期刊
CHEMICAL PHYSICS LETTERS
卷 321, 期 5-6, 页码 452-458出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(00)00375-4
关键词
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Calculations of magnetic shielding constants of protons and heavy elements in HX2 molecules (X = O, S, Se, and Te) are presented based on the Dirac-Fock (DF) method in the presence of a finite magnetic field. The calculated magnetic shielding constants agree fairly well with experiments. The so-called diamagnetic, paramagnetic, Fermi-contact, and spin-dipolar terms are also presented by applying the Gordon decomposition method. The results are compared with those calculated by the quasi-relativistic (QR) method, and we found that the difference between the DF and QR methods is significant for TeH2. (C) 2000 Elsevier Science B.V. All rights reserved.
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