Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
100 (1994), S. 4253-4255
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The potential energy surface for the H2–I2 system was determined in analytic variational electronic structure calculations with single- and 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 H2+I2→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, H2+I2→HI+HI and H2+I+I→HI+HI, both proposed by Bodenstein 100 years ago.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.466307
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