The contribution of basisset extension to the calculated chemiulkift variation due to inr~rmolecular interaction is investigated for water and methane dimers and for the water-proton system. The results show that for protons the error due to the fiite size of the basis set is small enough to be negl
Local paramagnetic contribution to the nuclear magnetic shielding constant of13C nuclei
β Scribed by V. N. Solkan; N. M. Sergeev; Yu. A. Ustynyuk
- Book ID
- 112363933
- Publisher
- Springer
- Year
- 1974
- Tongue
- English
- Weight
- 224 KB
- Volume
- 8
- Category
- Article
- ISSN
- 0040-5760
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π SIMILAR VOLUMES
## Abstract The wave functions for calculating gasβphase ^13^C nuclear magnetic shielding constants of 22 molecules have been optimally selected using factorial design as a multivariate technique. GIAO and CSGT methods were used for computation of shielding constants. Different wave functions for d
The nuclear magnetic shielding tensor and the spin-rotation constant of the hydrogen molecule have been studied at the full configuration interaction level using a sequence of systematically enlarged basis sets which allow extrapolation to the basis set limit. The computed and experimental values fo