## Abstract This article compares several quantum mechanical approaches to the computation of chemical shielding tensors in peptide fragments. First, we describe the effects of basis set quality up to the complete basis set (CBS) limit and level of theory (HF, MP2, and DFT) for four different atoms
A Complete Hermitian Operator Basis Set for any Spin Quantum Number
✍ Scribed by Peter Allard; Torleif Härd
- Publisher
- Elsevier Science
- Year
- 2001
- Tongue
- English
- Weight
- 66 KB
- Volume
- 153
- Category
- Article
- ISSN
- 1090-7807
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✦ Synopsis
A new Hermitian operator basis set for spins of any quantum number is presented for use in simulations of NMR experiments. The advantage with a Hermitian operator basis is that the Liouvillevon Neumann equation, including relaxation with dynamic frequency shifts, is real. Real algebra makes numerical calculations faster and simplifies physical interpretation of the equation system as compared to complex algebra. The unity operator is included in the Hermitian operator basis, which makes it easy to rewrite the inhomogeneous Liouville-von Neumann equation into a homogeneous form. The unity operator also simplifies physical interpretation of the equation system for coupled spin systems.
📜 SIMILAR VOLUMES
The complete homogeneous form of the quantum mechanical master equation for a heteronuclear two-spin system is presented in the basis of Cartesian product operators. The homogeneous master equation is useful since it allows fast, singlestep computation of the density operator during pulse sequences,