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Article Dans Une Revue Physical Review A : Atomic, molecular, and optical physics [1990-2015] Année : 2013

Electron electric-dipole-moment interaction constant for HfF+ from relativistic correlated all-electron theory

Timo Fleig
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Résumé

We present a rigorous method for accurate ab initio calculations of the electron electric-dipole-moment P,T-odd interaction constant Wd. The approach uses configuration interaction wave functions and Dirac four-component spinors as one-particle basis functions, and the interaction constant Wd is obtained as an expectation value over these correlated wave functions. We apply the method to the HfF+ molecular ion and determine spectroscopic constants for four low-lying electronic states. For one of these states (Ω=1) we determine the effective electric field (Eeff=Wd Ω), which amounts to 23.3 GV/cm, correlating 34 valence and outer atomic core electrons and using wave-function expansions with nearly 5×108 coefficients.
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hal-00881088 , version 1 (07-11-2013)

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Timo Fleig, Malaya K. Nayak. Electron electric-dipole-moment interaction constant for HfF+ from relativistic correlated all-electron theory. Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2013, 88 (3), 032514 (6 p.). ⟨10.1103/PhysRevA.88.032514⟩. ⟨hal-00881088⟩
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