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High Order Split Operators for the Time-Dependent Wavepacket method of Triatomic Reactive Scattering in Hyperspherical Coordinates

State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China
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Entropy 2019, 21(10), 979; https://doi.org/10.3390/e21100979
Received: 3 September 2019 / Revised: 22 September 2019 / Accepted: 24 September 2019 / Published: 8 October 2019
Since the introduction of a series of methods for solving the time-dependent Schrödinger equation (TDSE) in the 80s of the last centry, such as the Fourier transform, the split operator (SO), the Chebyshev polynomial propagator, and complex absorbing potential, investigation of the molecular dynamics within quantum mechanics principle have become popular. In this paper, the application of the time-dependent wave packet (TDWP) method using high-order SO propagators in hyperspherical coordinates for solving triatomic reactive scattering was investigated. The fast sine transform was applied to calculate the derivatives of the wave function of the radial degree of freedom. These high-order SO propagators are examined in different forms, i.e., TVT (Kinetic–Potential–Kinetic) and VTV (Potential–Kinetic–Potential) forms with three typical triatomic reactions, H + H 2 , O + O 2 and F + HD. A little difference has been observed among the performances of high-order SO propagators in the TVT and VTV representations in the hyperspherical coordinate. For obtaining total reaction probabilities with 1% error, some of the S class high-order SO propagators, which have symmetric forms, are more efficient than second order SO for reactions involving long lived intermediate states. High order SO propagators are very efficient for obtaining total reaction probabilities. View Full-Text
Keywords: APH coordinates; scattering; splitting propagator APH coordinates; scattering; splitting propagator
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Umer, U.; Zhao, H.; Usman, S.K.; Sun, Z. High Order Split Operators for the Time-Dependent Wavepacket method of Triatomic Reactive Scattering in Hyperspherical Coordinates. Entropy 2019, 21, 979.

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