The evaluation of matrix elements of the high-resolution NMR spin-coupling hamiltonian using a digital computer

On the evaluation of spin–orbit coupling

On the evaluation of spin–orbit coupling matrix elements in a spin-adapted basis

✍ Thomas La Cour Jansen; Sten Rettrup; C. R. Sarma; Jaap G. Snijders; Paolo Palmie 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 240 KB 👁 2 views

In the present article, we outline a simple scheme for generating configuration interaction matrix elements for spin᎐orbit interactions in molecules. The procedure leads to a close parallelism with spin-free permutation-group approaches. Unitary shift operators were successfully used on the orbital