Atomic Shielding Constants
β Scribed by Slater, J. C.
- Book ID
- 118022446
- Publisher
- The American Physical Society
- Year
- 1930
- Tongue
- English
- Weight
- 550 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0031-899X
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The MCSCF method is used to calculate the nitrogen shielding constants in HN3 and four isomers of CH2N2. The calculations are performed using SCF and RAS SCF wavefunctions, in both cases using London atomic orbitals. For some of the shielding constants the correlation corrections exceed 100 ppm and
It is shown that accurate estimates of the true nuclenr magnetic shieIding constsnts in atoms czn be obtained with considerable ease from spproximate Hartree-Fock values. Extension of this estimation procedure to molecular systems is discussed. ## * Aided by a research grant tu The Johns Hopkins