Effect of error in the unperturbed wavefunction on electric polarizabilities of shielding factors of atoms
β Scribed by Shobu Kaneko; Mitio Inokuti
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 242 KB
- Volume
- 23
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
## Abstract The coefficients which determine the electric field dependence at first and second order of the shielding of protons in Cο£ΏH bonds were calculated by a finiteβfield SCF method for the molecules, CH~4~, C~2~H~6~, CH~3~F, CH~3~Cl, CH~3~CN, C~2~H~4~, H~2~CO, HCN and C~2~H~2~. Values are giv
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
The changes in the components of the nuclear shielding tensors which occur when a molecule is placed in a uniform electric field can be described by a Taylor series expansion. The coefficients in this expansion are sometimes referred to as "shielding polarizabilities". Following a study of electric