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Program for calculating the proton magnetic shielding constants and magnetic susceptibilities of molecules

✍ 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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πŸ“œ SIMILAR VOLUMES


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✍ MatjaΕΎ Ε½aucer; Danilo Pumpernik; Milan Hladnik; Andrej AΕΎman πŸ“‚ Article πŸ“… 1977 πŸ› Elsevier Science 🌐 English βš– 159 KB

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.

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✍ P. Lazzeretti; R. Zanasi πŸ“‚ Article πŸ“… 1977 πŸ› John Wiley and Sons 🌐 English βš– 504 KB

## Abstract Coupled Hartree‐Fock 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

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✍ Jacek Komasa; Jacek Rychlewski; William T. Raynes πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 435 KB

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