{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,2,11]],"date-time":"2024-02-11T09:39:53Z","timestamp":1707644393714},"reference-count":74,"publisher":"AIP Publishing","issue":"17","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2001,11,1]]},"abstract":"<jats:p>The H2 elimination from 2,5-dihydrofuran (DHF) was investigated by classical trajectories propagated with the energy and forces taken directly from PM3 semiempirical calculations. The dehydrogenation of DHF was first studied by MP2, B3LYP, and CBS-QB3 calculations and the results were found to be in good agreement with experiment. The CBS-QB3 outcomes were subsequently employed to obtained specific reaction parameters for the PM3 Hamiltonian. Product energy distributions were computed for several ensembles of trajectories initiated at the transition state. Three ensembles based on the quasiclassical barrier sampling (QCBS) technique were used to investigate the problem of zero-point energy (ZPE) leakage in the classical trajectories during the formation of the H2 product molecule. The calculations predict that both the translational energy and vibrational energy distributions may be substantially influenced by nonrandom initial excitations.<\/jats:p>","DOI":"10.1063\/1.1409359","type":"journal-article","created":{"date-parts":[[2002,7,26]],"date-time":"2002-07-26T14:24:57Z","timestamp":1027693497000},"page":"7872-7880","update-policy":"http:\/\/dx.doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":5,"title":["A direct dynamics study of the H2 elimination from 2,5-dihydrofuran"],"prefix":"10.1063","volume":"115","author":[{"given":"Emilio","family":"Mart\u00ednez-N\u00fa\u00f1ez","sequence":"first","affiliation":[{"name":"Departamento de Qu\u00edmica F\u00edsica, Facultad de Ciencias, Universidad de Vigo, 36200\u2009Vigo, Spain"}]},{"given":"Jorge M. 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