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Two distinct S<jats:sub>1<\/jats:sub>\u2192S<jats:sub>0<\/jats:sub> (\u03c0\u03c0*\u2192gs) decay channels, both of which pass through a conical intersection (CI), are found to be responsible for the experimentally observed double\u2010decay behavior (see schematic diagram).<jats:boxed-text content-type=\"graphic\" position=\"anchor\"><jats:graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" mimetype=\"image\/gif\" position=\"anchor\" specific-use=\"enlarged-web-image\" xlink:href=\"graphic\/mcontent.gif\"><jats:alt-text>magnified image<\/jats:alt-text><\/jats:graphic><\/jats:boxed-text><\/jats:p><jats:p><jats:italic>The photoinduced nonadiabatic decay dynamics of 9<\/jats:italic>H<jats:italic>\u2010guanine is investigated by surface\u2010hopping calculations at the semiempirical OM2\/MRCI level of theory. Following excitation, fast internal conversion from the \u03c0\u03c0* (L<jats:sub>a<\/jats:sub>) excited state to the ground state is observed within 800 fs. Relaxation proceeds through two distinct S<jats:sub>1<\/jats:sub>\u2192S<jats:sub>0<\/jats:sub> pathways. The first channel goes through a conical intersection with pronounced out\u2010of\u2010plane displacement of the C2 atom and yields ultrafast decay with a time constant of 190 fs. The second channel evolves through a conical intersection with strong out\u2010of\u2010plane distortion of the amino group and leads to slower decay with a lifetime of 400 fs. These decay mechanisms and the computed decay times are consistent with the available experimental evidence and previous theoretical studies.<\/jats:italic><\/jats:p>","DOI":"10.1002\/cphc.200900030","type":"journal-article","created":{"date-parts":[[2009,4,24]],"date-time":"2009-04-24T02:39:25Z","timestamp":1240540765000},"page":"1225-1229","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":112,"title":["Photoinduced Nonadiabatic Dynamics of 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