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
Theoretical study of the insertion reactions of aluminum with H2O, NH3, HCl, and Cl-2
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry.
1998 (English)In: JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, Vol. 102, no 6, 1005-1017 p.Article in journal (Other scientific) Published
Abstract [en]

Stationary points on the potential energy surfaces describing the reactions between Al and H2O, NH3, HCl, and Cl-2 respectively, have been optimized at the ab initio MP2 and QCISD levels as well as by density functional theory (DFT) using the B3LYP functi

Place, publisher, year, edition, pages
1998. Vol. 102, no 6, 1005-1017 p.
Keyword [en]
MOLECULAR-ORBITAL METHODS; DENSITY-FUNCTIONAL THEORY; ELECTRON-SPIN-RESONANCE; GAUSSIAN-BASIS SETS; EXCHANGE-ENERGY; AL ATOMS; APPROXIMATION; ALGORITHM; ELEMENTS; HALOH
Identifiers
URN: urn:nbn:se:uu:diva-41462OAI: oai:DiVA.org:uu-41462DiVA: diva2:69363
Note
Lunell S, Uppsala Univ, Dept Quantum Chem, Box 518, S-75120 Uppsala, Sweden. Uppsala Univ, Dept Quantum Chem, S-75120 Uppsala, Sweden. IBM Corp, Almaden Res Ctr, Div Res, San Jose, CA 95120 USA. Stockholm Univ, Dept Phys, S-11385 Stockholm, Sweden.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

Open Access in DiVA

No full text

By organisation
Department of Quantum Chemistry

Search outside of DiVA

GoogleGoogle Scholar

urn-nbn

Altmetric score

urn-nbn
Total: 781 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