✍ Scribed by I. Brown; D.W. Davies
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
A recently derived coupled-cluster doubles polarization propagator approximation (CCDPPA) for excitation energies and transition moments is extended to the calculation of nuclear spin-spin coupling constants. As expected, in cases where the perturbation is small (e.g. C2H2) the difference between re
## Abstract We present calculations of indirect nuclear spin–spin coupling constants in large molecular systems, performed using density functional theory. Such calculations, which have become possible because of the use of linear‐scaling techniques in the evaluation of the Coulomb and exchange‐cor
## Abstract Carbon‐13, proton coupling constants have been measured in eighteen different 2‐substituted propanes. ^1^__J__(C‐2,H) shows variations similar to those observed previously for monosubstituted methanes. ^2^__J__(C‐2,H) is essentially independent of the substituent at C‐2, while ^2^__J__(