Potential energy surface for the hydrogen-iodine reaction
نویسنده
چکیده
The potential energy surface for the Hz-I2 system was determined in analytic variational electronic structure calculations with singleand double-substitution configuration interactions for the 16 valence electrons and with effective potentials for the iodine core electrons. The favored pathway for the overall reaction H,+I,d HI + HI was found to pass through the region of the collinear configuration I-H-H-I. The pathway is accessible to bound and unbound iodine atom pairs and it allows the bimolecular and termolecular reactions, H,+ Iz-+ HI +HI and H,+I +I+HI +HI, both proposed by Bodenstein 100 years ago.
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