Journal article

Time-dependent wavepacket calculations on polyatomic reactive scattering

Abstract:: We report how the time-dependent wavepacket approach can be used to study polyatomic reactions efficiently. Symplectic integrator and symplectic corrector propagators have been used for the time evolution of the wavepacket. Their efficiencies have been compared in application to the H2 + OH → H2O + H reaction. © 1998 Elsevier Science B.V.

Publication status:: Published

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APA Style

Kalyanaraman, C., & Clary, D. (1998). Time-dependent wavepacket calculations on polyatomic reactive scattering. COMPUTER PHYSICS COMMUNICATIONS, 108(2-3), 191–199.

MLA Style

Kalyanaraman, C, and D Clary. “Time-Dependent Wavepacket Calculations on Polyatomic Reactive Scattering.” COMPUTER PHYSICS COMMUNICATIONS, vol. 108, nos. 2-3, 1998, pp. 191–99.

Chicago Style

Kalyanaraman, C, and D Clary. 1998. “Time-Dependent Wavepacket Calculations on Polyatomic Reactive Scattering.” COMPUTER PHYSICS COMMUNICATIONS 108 (2-3): 191–99.
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Publisher copy:: 10.1016/S0010-4655(97)00114-8

Authors

+ Kalyanaraman, C More by this author

Role:: Author

+ Clary, D More by this author

Institution:: University of Oxford
Division:: MPLS
Department:: Chemistry
Sub department:: Physical & Theoretical Chem
Role:: Author

Journal:: COMPUTER PHYSICS COMMUNICATIONS More from this journal
Volume:: 108
Issue:: 2-3
Pages:: 191-199
Publication date:: 1998-02-01
DOI:: 10.1016/S0010-4655(97)00114-8
ISSN:: 0010-4655

Language:: English
Keywords:: polyatomic reactive scattering

symplectic integrator propagator

time-dependent wavepacket calculations
Pubs id:: pubs:52795
UUID:: uuid:0d170268-c389-49fc-b7d9-b3971b29a121
Local pid:: pubs:52795
Source identifiers:: 52795
Deposit date:: 2013-11-17
ARK identifier:: ark:/29072/ora_0d170268c38949fcb7d9b3971b29a121

Terms of use

Copyright date:: 1998

Licence:: Terms and Conditions of Use for Oxford University Research Archive

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