Monte Carlo simulation of DNMR spectra of coupled spin systems

• DOI: 10.1016/j.jmr.2007.12.002
• Publication Date: 2008-02-09T07:51:56Z
• Authors: Zsófia Szalay; János Rohonczy
• Keywords: Matrix (chemical analysis)

A new program MC-DNMR is presented for the simulation of dynamic nuclear magnetic resonance spectra. The algorithm is a Monte Carlo type method based on the extension of single spin vector model to coupled spin systems. This extension is explained in detail and the theory is justified by examples. The main advantage of this program is the significantly smaller sizes of matrices than that in programs based on density matrix theory. So spectra of systems can be simulated that was impossible previously.