Estimation of the contribution of vibronic interaction to the isotope effect on the nuclear magnetic shielding constant of a hydrogen bridge
β Scribed by N. S. Golubev; P. M. Tolstoi; D. N. Shchepkin
- Book ID
- 111458961
- Publisher
- Springer
- Year
- 2006
- Tongue
- English
- Weight
- 99 KB
- Volume
- 76
- Category
- Article
- ISSN
- 1070-3632
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
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
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