Theoretical study of inelastic and reactive molecular collisions, particularly those involving free radicals; the photofragmentation of small molecules; and the structure and energetics of weakly bound complexes involving open-shell species
Understanding the Chemical Universe: Study Combining Experiment and Theory Affirms Key Premise of Quantum Chemistry
Major Recognitions and Honors
Alexander’s work has provided a framework for the understanding of non-adiabatic effects in molecular collisions, in weakly bound complexes and in molecular photodissociation. By combining state-of-the art techniques in ab initio quantum chemistry and new methods in quantum collision theory, he has pushed forward the frontier in the understanding of how electronic and nuclear motion are coupled in elementary inelastic and reactive collisions.
Alexander’s earlier work on inelastic scattering of open-shell molecules enabled the understanding of a wide variety of subsequent experimental studies on these systems. In the same way, his recent work on non-adiabatic effects in the paradigm F+H2, Cl+H2, and O+H2 reactions has transformed our understanding of a wealth of experimental work on these elementary reactions. The figure below illustrates the comparison between differential cross sections for the reaction of F/F* with D2 predicted by Alexander’s calculations and by crossed molecular-beam scattering studies by Yang and co-workers in Dalian (CN). 1
The impact of Alexander’s work on the field of chemical dynamics is witnessed by his co-authorship of one paper in Physical Review Letters 2 and four papers in Science since 2001. 1, 3-5 This research was also the subject of two accompanying Science perspective articles. 6, 7 The overall relevance to the broader physics and chemistry communities has been underlined by the appearance of general interest reports of Alexander’s work in the professional journals Physics Today, 8 World of Chemistry, 9 and Chemical and Engineering News. 10
1. L. Che, Z. Ren, X. Wang, W. Dong, D. Dai, X. Wang, D. H. Zhang, X. Yang, G. Li, H.-J. Werner, F. Lique, and M. H. Alexander, Science 317, 1061 (2007).
2. N. Balucani, D. Skouteris, L. Cartechini, G. Capozza, E. Segoloni, P. Casavecchia, M. H. Alexander, G. Capecchi, and H.-J. Werner, Phys. Rev. Lett. 91, 013201 (4 pages) (2003).
3. H. Kohguchi, T. Suzuki, and M. H. Alexander, Science 294, 832 (2001).
4. M. H. Alexander, G. Capecchi, and H.-J. Werner, Science 296, 715 (2002).
5. E. Garand, J. Zhou, D. E. Manolopoulos, M. H. Alexander, and D. M. Neumark, Science 319, 72 (2008).
6. D. E. Manolopoulos, Science 296, 664 (2002).
7. J. M. Bowman, Science 319, 40 (2008).
8. C. Day, Phys. Today 55, 13 (2002).
9. S. Hadlington, Chem. World 5, http://www.rsc.org/chemistryworld/News/2008/January/03010802.asp# (2008).
10. J. Kemsley, Chem. Eng. News 86, 29 (2008).(301) 405-1823