Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 113, Issue 16, Pages 4626-4630Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp8113144
Keywords
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Funding
- U.S. Department of Energy [DE-FG02-01ER15231]
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We use an automated interpolating moving least-squares (IMLS) algorithm, which generates a fitted ab initio surface for systems of arbitrary topology, to construct a global OHCI ((3)A '') surface at the UB3LYP/aug-ccpVTZ level of theory. This analytic PES includes all reaction channels and OHCI geometries with energies up to 144 kcal/mol (6.25 eV) above the O + HCl asymptote. The fitted surface was combined with the quasiclassical trajectory method to study the dynamics of the O(P-3) + HCl reaction at hyperthermal collision energies. The fitted PES greatly improves energy conservation during trajectory integration and eliminates problems with ab initio convergence, which are often encountered during direct dynamics studies. The more extensive trajectory calculations yield new insight into the title reaction and agree well with previous experimental studies and direct dynamics results.
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