1. Department of Chemistry, University of Ottawa, 10 Marie-Curie, Ottawa, Canada K1N 6N5, Department of Chemistry, Heriot-Watt University, Riccarton, Edinburgh EH14 4AS, U.K., Department of Nuclear Spectroscopy Methods, Institute of Nuclear Physics, Moscow State University, Moscow 119899, Russia, Daresbury Laboratory, Daresbury, Warrington, Cheshire WA4 4AD, U.K., and Advanced Research Computing, Cardiff University, Redwood Building, King Edward VII Avenue, Cardiff CF10 3NB, Wales, U.K.