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• W4246651391 abstract "We present an electronic structure and dynamics study of the Cl+CH4→HCl+CH3 reaction. We have characterized the stationary points of the ground-state potential-energy surface using various electronic structure methods and basis sets. Our best calculations, CCSD(T) extrapolated to the complete basis-set limit based on geometries and harmonic frequencies obtained at the CCSD(T)/aug-cc-pvtz level, are in agreement with the experimental reaction energy and indirect measurements of the barrier height. Using ab initio information, we have reparametrized a semiempirical Hamiltonian so that the predictions of the improved Hamiltonian agree with the higher-level calculations in various regions of the potential-energy surface. This improved semiempirical Hamiltonian is then used to propagate quasiclassical trajectories and characterize the reaction dynamics. The good agreement of the calculated HCl rotational and angular distributions with the experiment indicates that reparametrizing semiempirical Hamiltonians is a promising approach to derive accurate potential-energy surfaces for polyatomic reactions. However, excessive energy leakage from the initial vibrational energy of the CH4 molecule to the reaction coordinate in the trajectory calculations calls into question the suitability of the standard quasiclassical-trajectory method to describe energy partitioning in polyatomic reactions." @default.
• W4246651391 created "2022-05-12" @default.
• W4246651391 creator A5003028286 @default.
• W4246651391 creator A5008344877 @default.
• W4246651391 date "2006-02-17" @default.
• W4246651391 modified "2023-10-12" @default.
• W4246651391 title "<i>Ab initio</i> and direct quasiclassical-trajectory study of the Cl+CH4→HCl+CH3 reaction" @default.
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• W4246651391 doi "https://doi.org/10.1063/1.2171689" @default.
• W4246651391 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16497042" @default.
• W4246651391 hasPublicationYear "2006" @default.
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