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  • The present article is related to a talk presented during the Symposium on Coherent Control and Ultracold Chemistry held during the Sixth Congress of the International Society for Theoretical Chemical Physics (ISTCP-VI, July 2008). The talk was entitled 'Electronic structure properties of alkali dimers and trimers. Prospects for alignment of ultracold molecules.' Here we report on the electrostatic repulsion forces of the ionic cores at short separation, involved when the potential energy surfaces of alkali trimers are calculated with a quantum chemistry approach based on effective large-core potentials for ionic core description. We demonstrate that such forces in the triatomic molecule can be obtained as the sum of three pairwise terms. We illustrate our results on the lowest electronic states of Cs3, which are computed for the first time within a full configuration interaction based on a large Gaussian basis set.
  • The present article is related to a talk presented during the Symposium on Coherent Control and Ultracold Chemistry held during the Sixth Congress of the International Society for Theoretical Chemical Physics (ISTCP-VI, July 2008). The talk was entitled 'Electronic structure properties of alkali dimers and trimers. Prospects for alignment of ultracold molecules.' Here we report on the electrostatic repulsion forces of the ionic cores at short separation, involved when the potential energy surfaces of alkali trimers are calculated with a quantum chemistry approach based on effective large-core potentials for ionic core description. We demonstrate that such forces in the triatomic molecule can be obtained as the sum of three pairwise terms. We illustrate our results on the lowest electronic states of Cs3, which are computed for the first time within a full configuration interaction based on a large Gaussian basis set. (en)
Title
  • Core repulsion effects in alkali trimers
  • Core repulsion effects in alkali trimers (en)
skos:prefLabel
  • Core repulsion effects in alkali trimers
  • Core repulsion effects in alkali trimers (en)
skos:notation
  • RIV/00216208:11320/09:00206592!RIV10-GA0-11320___
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(GEQUA/07/E007), Z(MSM0021620835)
http://linked.open...iv/cisloPeriodika
  • 109
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 308364
http://linked.open...ai/riv/idVysledku
  • RIV/00216208:11320/09:00206592
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • repulsion; effects; alkali; trimers (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • US - Spojené státy americké
http://linked.open...ontrolniKodProRIV
  • [0C283A32769D]
http://linked.open...i/riv/nazevZdroje
  • International Journal of Quantum Chemistry
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 2009
http://linked.open...iv/tvurceVysledku
  • Soldán, Pavel
  • Aymar, M.
  • Deiglmayr, J.
  • Dulieu, O.
  • Guérout, R.
http://linked.open...ain/vavai/riv/wos
  • 000270884200020
http://linked.open...n/vavai/riv/zamer
issn
  • 0020-7608
number of pages
http://localhost/t...ganizacniJednotka
  • 11320
is http://linked.open...avai/riv/vysledek of
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