Density Operators and Matrices

Abstract

The density matrix is a very convenient way to do calculations for a large number of spin systems and is developed from the fundamental ideas of quantum mechanics. The idea of pure and mixed states is introduced and used to develop an expression for the single-spin density matrix as it applies to NMR spectroscopy. Multiple-spin density matrices are produced by using the outer product of single-spin matrices and their commutation properties are examined. A very useful form of the scalar coupling density operator is developed and used, along with the chemical shift operator, to calculate the spectrum of a weakly coupled two-spin system. The density operator of spin-1 is explored. Density matrix calculations in perturbed systems are investigated in preparation for relaxation calculations. Strong coupling is discussed and compared to the weak coupling approximation, using the full scalar coupling Hamiltonian and matrix diagonalisation techniques.