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T.A.Isaev , A.N.Petrov, N.S.Mosyagin and A.V.Titov Quantum Chemistry Group, PNPI

Prospective Candidates for EDM Experiments of New Type: Calculations of EDM Enhancement in HI + and Liquid Xe. T.A.Isaev , A.N.Petrov, N.S.Mosyagin and A.V.Titov Quantum Chemistry Group, PNPI http://qchem.pnpi.spb.ru. Search for “New Physics”. Current Experiments on EDM Search.

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T.A.Isaev , A.N.Petrov, N.S.Mosyagin and A.V.Titov Quantum Chemistry Group, PNPI

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  1. Prospective Candidates for EDM Experiments of New Type: Calculations of EDM Enhancement in HI+ and Liquid Xe. T.A.Isaev, A.N.Petrov, N.S.Mosyagin and A.V.Titov Quantum Chemistry Group, PNPI http://qchem.pnpi.spb.ru

  2. Search for “New Physics”

  3. Current Experiments on EDM Search • YbF molecular beam experiment (Imperial College, UK, group of E.Hinds) • PbO optic cell experiment (Yale University, USA, group of D.DeMille) • GdIG garnet, solid state (L.R.Hunter, Amherst, S.K.Lamoreaux, LANL)

  4. Experiments of New Type Electron EDM On diatomic hydride cations with ground state 1 (, , …- states) Nuclear Schiff Moment (Proton EDM) • In liquids (Xe, Xe+polar diatomics) • In solid state (PbTiO3) All the experimental objects present a challenge for molecular theory

  5. Challenge To Theory • Ground -state means transition metal (or actinides) hydrides. Calculations of the electronic structure for transition metals (actinides) and their compounds is considered as non-trivial task in molecular theory (Nature 433(848) 2005, U2 molecule). • Liquid or solid state means accounting for large number of the electrons.

  6. Hydride Cations With  Ground State Typical example is HI+ - ground state configuration is 21/223/21. Because unpaired electron is 3/2, one cannot expect great enhancement of electron EDM. Unfortunately, there are some more reasons for EDM suppression in HI+.

  7. Methods of Calculations

  8. Methods of Calculations • GRECP/NOCR Method (N.S. Mosyaginet al, Phys Rev A., 50, 1994; A.V. Titov Int J. Quant. Chem, 57, 1996) • Correlation Methods: RCC (U.Kaldor, E.Eliav, A. Landau, Tel-Aviv, Israel); SODCI (R.Buenker et al, Wuppertal, Germany ) • Basis Sets (N.S.Mosyagin et al, J. Phys.B, 33, 2000; T.A. Isaev et al, J.Phys B, 33, 2000) • Methods Development (T.A. Isaev et al, J.Phys B, 33, 2000; A.N. Petrov et al, Phys. Rev A. , 72 2005)

  9. What Is Calculated • HP,T-odd = Wd de (J n), where de=| de|, (J n)= - projection of the electron moment on molecular axis, Wd – characterizes electron EDM enhancement. • The value of Wd || can be considered as some effective electric field on electron, Eeff  Wd ||. It is not zero only because of relativistic effects,

  10. On HI+ Model HI+ ground state configuration in s-notation (nonrelativistic) 23 Highestdoublyoccupied-orbitalis bondingandmost “mixed”: =5p0(I)+1s(H) Thisisnotthehighestbyenergy from the occupiedorbitals, but gives 77%of the molecular dipole moment

  11. On HI+ Model

  12. HI+ Calculations

  13. Cluster Model of Liquid Xenon

  14. Cluster Model of Liquid Xenon

  15. Thank You!

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