Sinc wave packets: New form of wave packet for time-dependent quantum mechanical reactive scattering calculations

Hankel, Marlies, Balint-Kurti, Gabriel G. and Gray, Stephen K. (2003) Sinc wave packets: New form of wave packet for time-dependent quantum mechanical reactive scattering calculations. International Journal of Quantum Chemistry, 92 2: 205-211. doi:10.1002/qua.10507


Author Hankel, Marlies
Balint-Kurti, Gabriel G.
Gray, Stephen K.
Title Sinc wave packets: New form of wave packet for time-dependent quantum mechanical reactive scattering calculations
Journal name International Journal of Quantum Chemistry   Check publisher's open access policy
ISSN 1097-461X
0020-7608
Publication date 2003
Sub-type Article (original research)
DOI 10.1002/qua.10507
Volume 92
Issue 2
Start page 205
End page 211
Total pages 7
Place of publication New York , U.S.
Publisher Wiley
Language eng
Subject 0206 Quantum Physics
1007 Nanotechnology
Abstract A new form of wave packet, the sinc wave packet, is defined. The wave packet has some advantages for use in time-dependent quantum mechanical reactive scattering calculations. These advantages consist of the fact that it possesses a reasonable constant amplitude over a range of momenta or energies. Quantum mechanical calculations undertaken using such a wave packet will therefore result in a more even-handed treatment of all the energies within the range of energies treated by the calculation. Test calculations demonstrate that the new sinc wave packets always yield slightly more accurate results than equivalent Gaussian wave packets. They are also easier to use because the range of energies they effectively cover may be more easily assessed.
Keyword Time-dependent quantum theory
Reactive scattering
Wave packets
Quantum scattering
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
Collections: Excellence in Research Australia (ERA) - Collection
Australian Institute for Bioengineering and Nanotechnology Publications
 
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Created: Fri, 29 Jan 2010, 15:01:58 EST by Macushla Boyle on behalf of Aust Institute for Bioengineering & Nanotechnology