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Anisotropy of the indirect nuclear spin-spin coupling constant

✍ Scribed by H. Nakatsuji; H. Kato; I. Morishima; T. Yonezawa

Publisher
Elsevier Science
Year
1970
Tongue
English
Weight
355 KB
Volume
4
Category
Article
ISSN
0009-2614

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📜 SIMILAR VOLUMES

Anisotropy of the indirect nuclear spin-
Anisotropy of the indirect nuclear spin-spin coupling constant. II. Treatment by the finite-perturbation method
✍ H. Nakatsuji; K. Hirao; H. Kato; T. Yonezawa 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 380 KB

The finite perturbation method is apptied to the calculation of the anisotropy of the indirect nuclear spin-spin coupling constants. For CXQF, all the elements of the tialculated coupling tensors become larger than those reported in Paper I of this series. However. for the C-H coupling anisotropy. t

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## Abstract We present calculations of indirect nuclear spin–spin coupling constants in large molecular systems, performed using density functional theory. Such calculations, which have become possible because of the use of linear‐scaling techniques in the evaluation of the Coulomb and exchange‐cor