𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Calculation of spectra and spin–spin coupling constants using a coupled–cluster polarization propagator method

✍ Scribed by Jan Geertsen; Jens Oddershede; Gustavo E. Scuseria


Book ID
104582246
Publisher
John Wiley and Sons
Year
1987
Tongue
English
Weight
526 KB
Volume
32
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Nuclear spin-spin coupling constants in
✍ Jan Geertsen 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 216 KB

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