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Potential energy surface for the hydrogen-iodine reaction James B. Anderson

Summary: Potential energy surface for the hydrogen-iodine reaction
James B. Anderson
Department of Chemistry, PennsylvaniaState University, University Park, Pennsylvania16802
(Received4 October 1993;accepted1 December 1993)
The potential energysurfacefor the Hz-I2 systemwas determined in analytic variational elec-
tronic structure calculations with single- and double-substitutionconfiguration interactions for
the 16 valenceelectronsand with effectivepotentials for the iodine core electrons.The favored
pathway for the overall reaction H,+I,d HI + HI was found to passthrough the region of the
collinear configuration I-H-H-I. The pathway is accessibleto 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 proposedby Bodenstein 100 yearsago.
One hundred yearsago Max Bodensteinpublished his
landmark paper'describinghis measurementsof the chem-
ical kinetics of the hydrogen-iodine reaction, H2+I,-*HI
+HI. He reported rate measurementsof the forward and
reverse reactions and observed that below about 700 K
thesereactions follow overall secondorder kinetics as ex-
pectedfor elementarybimolecular reactions.The reactions
became "textbook" examples of bimolecular reactions.
Bodenstein discussedother possible reaction mechanisms


Source: Anderson, James B. - Department of Chemistry, Pennsylvania State University


Collections: Chemistry