The Calculation of Indirect Nuclear Spin
โ
Mark A. Watson; Paweล Saลek; Peter Macak; Michaล Jaszuลski; Trygve Helgaker
๐
Article
๐
2004
๐
John Wiley and Sons
๐
English
โ 372 KB
๐ 1 views
## Abstract We present calculations of indirect nuclear spinโspin coupling constants in large molecular systems, performed using density functional theory. Such calculations, which have become possible because of the use of linearโscaling techniques in the evaluation of the Coulomb and exchangeโcor