The semlclasslcal Inlerpretarlon of reactive resonances as dynamvzally confined orbl[s IS extended for the F+ Hz reaction by construction of resonant-stale waveruncllons aardrng LO a rime-dependenl formahsm Tar GaussIan u.avcpacket dynamics The partruonmg of nodal curves belween entrance and exli ch
Quantum dynamical resonance of the F + HD reaction: A fresh look
β Scribed by K. Liu
- Publisher
- Elsevier Science
- Year
- 2001
- Tongue
- English
- Weight
- 513 KB
- Volume
- 684
- Category
- Article
- ISSN
- 0375-9474
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A new potential surface for the collinear F+Hz reaction, generated using a combination of rotated Morse curves and an MRD-CI electronic structure calculation, gave a barrier height of 3.99 kcaI/mol. Quasiclassical (forward) trajectory calculations show product vibrational distributions with the same
&I lbis paper are presented quantum mechanical I-initial and I-average cross sections and rate constants for the reactions: D + Hz(Ui = 0. 1) -HD(ur = 0. 1) + H. The calculations were done employing the iufiuile order sudden approximation It was found that the I-average total cross sections overlap
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