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- W1609909848 abstract "A new ab initio potential energy surface is generated for the chemical reaction, S(1D)+H2. The quantum chemistry calculations were carried out at the multi-reference configuration interaction (MRCI) level with multi-configuration self-consistent field (MCSCF) reference wave functions. The 1A′, 2A′, 3A′, 1A″, and 2A″ singlet surfaces were computed on a uniform spatial grid of over 2000 points to simulate the full reaction pathway. The results indicate a barrierless insertion pathway along the T-shaped geometry and an 8 kcal/mol barrier to abstraction along the collinear geometry. The lowest surface was fit to a smooth analytical function form based on the reproducing kernel Hilbert space approach and a Carter–Murrell-type expansion. The dynamics of the S(1D)+H2/D2 reactions were simulated using the quasi-classical trajectory method. The results are generally consistent with an insertion mechanism mediated through capture dynamics in the entrance channel followed by the statistical decay of a long-lived complex. Comparison to recent molecular beam experiments shows agreement in the broad pattern of results but also exhibits significant differences in the more finely resolved quantities." @default.
- W1609909848 created "2016-06-24" @default.
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- W1609909848 date "2001-01-01" @default.
- W1609909848 modified "2023-10-16" @default.
- W1609909848 title "Reaction dynamics of S([sup 1]D)+H[sub 2]/D[sub 2] on a new ab initio potential surface" @default.
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- W1609909848 doi "https://doi.org/10.1063/1.1329887" @default.
- W1609909848 hasPublicationYear "2001" @default.
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