Efficient Simulation of ESEEM Spectra Using Gamma

✍ Scribed by Johan J. Shane; Lorenz P. Liesum; Arthur Schweiger

• Book ID: 102596556
• Publisher: Elsevier Science
• Year: 1998
• Tongue: English
• Weight: 134 KB
• Volume: 134
• Category: Article
• ISSN: 1090-7807
• DOI: 10.1006/jmre.1998.1529

✦ Synopsis

Using the Gamma class library for C؉؉ it is possible to write very efficient time-domain simulation programs for echo-detected pulse EPR experiments, such as three-pulse ESEEM and HY-SCORE. By grouping sections of time-invariant propagators, the initial density operator and the detection operator can be redefined, and the simulation transforms to that of a free induction decay which can be evaluated very efficiently using elements from Gamma. Compared to a straightforward implementation, reductions in computing time of up to a factor of 673 have been found.