Generator coordinate approximation to nuclear electronic coupling
✍ Scribed by J. Broeckhove; L. Lathouwers; G. Vanderheyden
- Publisher
- John Wiley and Sons
- Year
- 1988
- Tongue
- English
- Weight
- 529 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0020-7608
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## Abstract The geometric aproximation is used within the framework of triple perturbation theory to evaluate the contributions to nuclear spin–spin coupling constants in the water molecule provided by the Fermi contact, the spin–orbit, and the spin–dipolar interactions. The results, obtained with
Following an original idea of Bacr, since then several times applied to various small molecular collisional systems. it is shown that -whatever the choice of Curvilinear generalized coordinates to describe the molecular gometry and owxall rotation -the algebraic fmmework proposed by Baer remains val