𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Comments on calculations of nuclear spin-spin coupling constants using the blinder operator

✍ Scribed by Pekka Pyykkö


Publisher
Springer
Year
1975
Tongue
English
Weight
130 KB
Volume
39
Category
Article
ISSN
1432-2234

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Semi-empirical MO calculations of nuclea
✍ Giorgio Barbieri; Rois Benassi; Paolo Lazzeretti; Ferdinando Taddei 📂 Article 📅 1975 🏛 John Wiley and Sons 🌐 English ⚖ 656 KB

## Abstract The results obtained using different semi‐empirical approaches, namely EHMO, IEHMO, CNDO/2 and INDO, in the calculation of spin–spin coupling constants within the framework of the one‐electron MO approximation are systematically compared in the case of several classes of organic molecul

Calculation of the indirect nuclear spin
✍ Jan Geertsen 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 289 KB

## Only pomt densI& are sampIed when matnx elements of a delta funclron operator are evaluated Thus, the Ferrm contact contnbution to nuclear spin-spin couphng tensors IS very senslhve IO local ma ccurac~es of the wavefunctloas An alternauve expresslon for the delta function wiuch uses a global re

The Calculation of Indirect Nuclear Spin
✍ Mark A. Watson; Paweł Sałek; Peter Macak; Michał Jaszuński; Trygve Helgaker 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 372 KB 👁 1 views

## 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