Second-order polarization propagator calculations of indirect nuclear spin-spin coupling tensors in the water molecule
✍ Scribed by Jan Geertsen; Jens Oddershede
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 735 KB
- Volume
- 90
- Category
- Article
- ISSN
- 0301-0104
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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
Nuclear spm-spm couphng CO~SSIIUI~S xc calculakd wth lhc self-consWent polanzation prop~!s~or appro\nn~lron method stmtmg from a scmr-cmpmcJl nonsmglct unstable ~'avcfunct~on. IXccts on o and n rnnsmllrcd componcnrs arc scparatcly analyscd. Results show tht tins approum~tlon IS an adcquatc fraw%orl
Density functional theory, in particular, with the Becke-3-parameter-Lee-Yang-Parr (B3LYP) hybrid functional, has been shown to be a promising method for the calculation of indirect nuclear spin-spin coupling constants. However, no systematic investigation has so far been undertaken to evaluate the