Program for calculating the proton magnetic shielding constants and magnetic susceptibilities of molecules
β Scribed by R. M. Aminova; G. K. Zakirova
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1988
- Tongue
- English
- Weight
- 339 KB
- Volume
- 29
- Category
- Article
- ISSN
- 0022-4766
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π SIMILAR VOLUMES
Susceptrbility and magnetic shieldings of both nuclei of BH are calculated by use of the finite perturbation method and gauge invariant gaussian basis sets. The results provide further evidence for the temperature independent paramagnetism of BH.
## 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
The variation-perturbation method, employing an explicitly correlated basis set in the form of Gaussian functions with exponential correlation factors, has been used to calculate the paramagnelic component of the nuclear magnetic shielding and the electronic contribution to the spin-rotation constan