uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Exterior complex dilation for grid methods: Application to the cumulative reaction probability
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Quantum Chemistry.
1998 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 108, no 10, 3849-3853 p.Article in journal (Refereed) Published
Abstract [en]

Exterior complex dilation (ECD) is introduced for the discrete variable representation (DVR) via a general coordinate mapping. The procedure leads to a computationally efficient and easily implemented approach for imposing outgoing boundary conditions, comparable with absorbing potentials in terms of minimizing the grid and parameters used. ECD relies on a rigorous mathematical framework in contrast to absorbing potentials. The DVR-ECD approach is illustrated by computation of the cumulative reaction probability for the H+H-2 reaction in one and two dimensions.

Place, publisher, year, edition, pages
1998. Vol. 108, no 10, 3849-3853 p.
Keyword [en]
DISCRETE VARIABLE REPRESENTATION, ABSORBING BOUNDARY-CONDITIONS, BASIS-SET APPROXIMATION; MULTIPHOTON DETACHMENT, TUNNELING RATES, SCALING METHOD, RATE CONSTANTS, PHOTODETACHMENT, POTENTIALS, RESONANCES
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:uu:diva-41445DOI: 10.1063/1.475787ISI: 000072373500001OAI: oai:DiVA.org:uu-41445DiVA: diva2:69346
Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2017-12-06Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Karlsson, Hans O

Search in DiVA

By author/editor
Karlsson, Hans O
By organisation
Department of Quantum Chemistry
In the same journal
Journal of Chemical Physics
Natural Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 730 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf