Configuration interaction organic molecule spectroscopy

FIGURE 17.11 Prof. James F. Harrison of the Michigan State University Chemistry Department carried out early calculations on the excited states of molecules using accurate configuration interaction methods, particularly BH [27] under the direction of his advisor Prof Leland C. Allen at Princeton University. He was one of the first to use accurate computational methods to study the triplet methylene molecule CH2 which is very important in synthetic organic chemistry. In particular, his calculation of the electron spin resonance parameters of CH2 was a rare case of computational theory guiding experimental spectroscopy at a time in the history of quantum chemistry that estabhshed the credibility of such calculations. He is also a contributor to Chapters 16 and 17. 

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