The calculation of nuclear spin coupling constants from Ab Initio wavefunctions
β Scribed by N.S Ostlund; M.D Newton; J.W McIver Jr.; J.A Pople
- Publisher
- Elsevier Science
- Year
- 1969
- Weight
- 249 KB
- Volume
- 1
- Category
- Article
- ISSN
- 0022-2364
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The nuclear quadrupole coupling components, the asymmetry parameter and the orientation of the corresponding principal axis system have been computed for the nitrogen nucleus in heterocyclic molecules, from a6 inifio wavefunctions using Gaussian basis sets. The results are discussed in terms of wave
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