Calculation of the atomic radius from shielding considerations
β Scribed by M. Natapoff
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 462 KB
- Volume
- 37
- Category
- Article
- ISSN
- 0022-3697
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π SIMILAR VOLUMES
The gauge-independent atomic orbital (GIAO) approach is used within the coupled Hartree-Fock (CHF) approximation to compute the oxygen NMR shielding constant in the carbooyl group for a series of molecules. We apply a correction to account for the correlation effects which is based on the comparison
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
Title of program: EXCGH fme structure, spin-orbit, dipole, second order, Slates determinants, Russell-Saunders Catalogue number: AAKV Nature of the physical problem Program obtainable from: CPC Program Library, Queen's The program generates the excited terms adaptedto the com-University of Belfast,