Article ID Journal Published Year Pages File Type
5389584 Chemical Physics Letters 2006 6 Pages PDF
Abstract
The isotropic magnetic shieldings and chemical shifts in bullvalene have been determined by Feynman path integral Monte Carlo simulations which have been combined with the gauge-including atomic orbital formalism. The vibrational motions cause a nuclear deshielding which depends on the topology of the centre considered.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Influence of nuclear fluctuations on the NMR parameters of bullvalene: A Feynman path integral - Ab initio study
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