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REACTION PATH HAMILTONIAN [electronic resource] : TUNNELING EFFECTS IN THE UNIMOLECULAR ISOMERIZATION HNC u> HCN

Published
Berkeley, Calif. : Lawrence Berkeley National Laboratory, 1980.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Physical Description
29 pages : digital, PDF file
Additional Creators
Lawrence Berkeley National Laboratory and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
The reaction path Hamiltonian model recently formulated by Miller, Handy, and Adams [J, Chern. Phys. 72, 99 (1980)] is applied to the unimolecular isomerization HNC → HCN. The reaction path, and the energy and force constant matrix along it, are calculated at the SCF level with a large basis set ("double zeta plus polarization"), and the microcanonical rate constant k(E) is computed in the energy range near and below the classical threshold of the reaction, It is seen, for example, that rates as fast as 10⁵ sec⁻¹ can occur at energies ~ 8 kcal/mole below the classical threshold.
Report Numbers
E 1.99:lbl-10953
lbl-10953
Subject(s)
Note
Published through SciTech Connect.
05/01/1980.
"lbl-10953"
Miller, W.H.; Yamaguchi, Y.; Gray, S.K.; Schaefer, III, H.F.
Materials Sciences Division
Funding Information
DE-AC02-05CH11231
View MARC record | catkey: 14394319