Calculation of the proton magnetic shielding constants in molecules containing a phosphorus atom
β Scribed by R. M. Aminova; R. G. Islamov; I. Ts. Lyast; A. A. Musina
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1979
- Tongue
- English
- Weight
- 252 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0022-4766
No coin nor oath required. For personal study only.
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## Abstract Coupled HartreeβFock perturbation theory has been applied to compute the nuclear magnetic shielding tensors for ^17^O, ^14^N, and ^13^C in the molecules of water, ammonia, and methane with four wave functions of increasing accuracy, expanded over basis sets of Gaussian functions. The ag
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