Accurate calculations of the ground state and low-lying excited states of the (RbBa)+ molecular ion: a proposed system for ultracold reactive collisions

Stefan Knecht, Lasse Kragh Sørensen, Hans Jørgen Aagaard Jensen, Timo Fleig, Christel M. Marian

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

Resumé

Collisions of ultracold Ba+ ions on a Rb Bose–Einstein condensate have been suggested as a possible benchmark system for ultracold ion-neutral collision experiments. However, a priori knowledge of the possible processes is desirable. For this purpose, we here present high-level four-component coupled cluster and multi-reference configuration interaction calculations of potential energy curves, dipole moments and spectroscopic constants of the experimentally interesting low-lying electronic states of the (RbBa)+ molecule. Our results show significant avoided crossings between the 3Σ+1,0− Rb + Ba+ entrance channels and low-lying charge transfer 3Π1,0states of the Rb+ and Ba 6s15d1 (3D) atomic channels, indicating that a fast non-radiative charge transfer is possible. Population analysis shows that a partially covalent polar bond is formed in the ground state, which thus deviates significantly from a pure Rb+ + Ba interaction. This finding is corroborated by the electric dipole moment which is found only to be 4.5 D at the equilibrium bond distance, compared with the 14 D for a pure Rb+ + Ba interaction, thereby supporting the view of a partial charge transfer between the twoatoms.

OriginalsprogEngelsk
TidsskriftJournal of Physics B: Atomic, Molecular and Optical Physics
Vol/bind43
Udgave nummer055101
Antal sider10
ISSN0953-4075
DOI
StatusUdgivet - 2010

Emneord

  • ultracold
  • 4-component
  • configuration interaction
  • Rb
  • Ba

Citer dette

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title = "Accurate calculations of the ground state and low-lying excited states of the (RbBa)+ molecular ion: a proposed system for ultracold reactive collisions",
abstract = "Collisions of ultracold Ba+ ions on a Rb Bose–Einstein condensate have been suggested as a possible benchmark system for ultracold ion-neutral collision experiments. However, a priori knowledge of the possible processes is desirable. For this purpose, we here present high-level four-component coupled cluster and multi-reference configuration interaction calculations of potential energy curves, dipole moments and spectroscopic constants of the experimentally interesting low-lying electronic states of the (RbBa)+ molecule. Our results show significant avoided crossings between the 3Σ+1,0− Rb + Ba+ entrance channels and low-lying charge transfer 3Π1,0− states of the Rb+ and Ba 6s15d1 (3D) atomic channels, indicating that a fast non-radiative charge transfer is possible. Population analysis shows that a partially covalent polar bond is formed in the ground state, which thus deviates significantly from a pure Rb+ + Ba interaction. This finding is corroborated by the electric dipole moment which is found only to be 4.5 D at the equilibrium bond distance, compared with the 14 D for a pure Rb+ + Ba interaction, thereby supporting the view of a partial charge transfer between the twoatoms.",
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Accurate calculations of the ground state and low-lying excited states of the (RbBa)+ molecular ion: a proposed system for ultracold reactive collisions. / Knecht, Stefan; Sørensen, Lasse Kragh; Jensen, Hans Jørgen Aagaard; Fleig, Timo; Marian, Christel M.

I: Journal of Physics B: Atomic, Molecular and Optical Physics, Bind 43, Nr. 055101, 2010.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Accurate calculations of the ground state and low-lying excited states of the (RbBa)+ molecular ion: a proposed system for ultracold reactive collisions

AU - Knecht, Stefan

AU - Sørensen, Lasse Kragh

AU - Jensen, Hans Jørgen Aagaard

AU - Fleig, Timo

AU - Marian, Christel M.

PY - 2010

Y1 - 2010

N2 - Collisions of ultracold Ba+ ions on a Rb Bose–Einstein condensate have been suggested as a possible benchmark system for ultracold ion-neutral collision experiments. However, a priori knowledge of the possible processes is desirable. For this purpose, we here present high-level four-component coupled cluster and multi-reference configuration interaction calculations of potential energy curves, dipole moments and spectroscopic constants of the experimentally interesting low-lying electronic states of the (RbBa)+ molecule. Our results show significant avoided crossings between the 3Σ+1,0− Rb + Ba+ entrance channels and low-lying charge transfer 3Π1,0− states of the Rb+ and Ba 6s15d1 (3D) atomic channels, indicating that a fast non-radiative charge transfer is possible. Population analysis shows that a partially covalent polar bond is formed in the ground state, which thus deviates significantly from a pure Rb+ + Ba interaction. This finding is corroborated by the electric dipole moment which is found only to be 4.5 D at the equilibrium bond distance, compared with the 14 D for a pure Rb+ + Ba interaction, thereby supporting the view of a partial charge transfer between the twoatoms.

AB - Collisions of ultracold Ba+ ions on a Rb Bose–Einstein condensate have been suggested as a possible benchmark system for ultracold ion-neutral collision experiments. However, a priori knowledge of the possible processes is desirable. For this purpose, we here present high-level four-component coupled cluster and multi-reference configuration interaction calculations of potential energy curves, dipole moments and spectroscopic constants of the experimentally interesting low-lying electronic states of the (RbBa)+ molecule. Our results show significant avoided crossings between the 3Σ+1,0− Rb + Ba+ entrance channels and low-lying charge transfer 3Π1,0− states of the Rb+ and Ba 6s15d1 (3D) atomic channels, indicating that a fast non-radiative charge transfer is possible. Population analysis shows that a partially covalent polar bond is formed in the ground state, which thus deviates significantly from a pure Rb+ + Ba interaction. This finding is corroborated by the electric dipole moment which is found only to be 4.5 D at the equilibrium bond distance, compared with the 14 D for a pure Rb+ + Ba interaction, thereby supporting the view of a partial charge transfer between the twoatoms.

KW - ultracold

KW - 4-component

KW - configuration interaction

KW - Rb

KW - Ba

U2 - 10.1088/0953-4075/43/5/055101

DO - 10.1088/0953-4075/43/5/055101

M3 - Journal article

VL - 43

JO - Journal of Physics B: Atomic, Molecular and Optical Physics

JF - Journal of Physics B: Atomic, Molecular and Optical Physics

SN - 0953-4075

IS - 055101

ER -