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- W2046803993 abstract "We present an efficient and robust method for calculating state-to-state reaction probabilities utilising the Lanczos algorithm for a real symmetric Hamiltonian. The method recasts the time-independent Artificial Boundary Inhomogeneity technique recently introduced by Jang and Light (J. Chem. Phys. 102 (1995) 3262) into a tridiagonal (Lanczos) representation. The calculation proceeds at the cost of a single Lanczos propagation for each boundary inhomogeneity function and yields all state-to-state probabilities (elastic, inelastic and reactive) over an arbitrary energy range. The method is applied to the collinear H + H-2 reaction and the results demonstrate it is accurate and efficient in comparison with previous calculations. (C) 2002 Elsevier Science B.V. All rights reserved." @default.
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- W2046803993 date "2002-12-01" @default.
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- W2046803993 title "A real symmetric Lanczos subspace implementation of quantum scattering using boundary inhomogeneities" @default.
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- W2046803993 doi "https://doi.org/10.1016/s0009-2614(02)01630-5" @default.
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