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Title: Contribution of relativistic quantum chemistry to electron’s electric dipole moment for CP violation

The search for the electric dipole moment of the electron (eEDM) is important because it is a probe of Charge Conjugation-Parity (CP) violation. It can also shed light on new physics beyond the standard model. It is not possible to measure the eEDM directly. However, the interaction energy involving the effective electric field (E{sub eff}) acting on an electron in a molecule and the eEDM can be measured. This quantity can be combined with E{sub eff}, which is calculated by relativistic molecular orbital theory to determine eEDM. Previous calculations of E{sub eff} were not sufficiently accurate in the treatment of relativistic or electron correlation effects. We therefore developed a new method to calculate E{sub eff} based on a four-component relativistic coupled-cluster theory. We demonstrated our method for YbF molecule, one of the promising candidates for the eEDM search. Using very large basis set and without freezing any core orbitals, we obtain a value of 23.1 GV/cm for E{sub eff} in YbF with an estimated error of less than 10%. The error is assessed by comparison of our calculations and experiments for two properties relevant for E{sub eff}, permanent dipole moment and hyperfine coupling constant. Our method paves the way tomore » calculate properties of various kinds of molecules which can be described by a single-reference wave function.« less
Authors:
; ;  [1] ;  [2] ;  [3] ;  [4] ;  [5]
  1. Tokyo Metropolitan University, 1-1, Minami-Osawa, Hachioji-city, Tokyo 192-0397 (Japan)
  2. (Japan)
  3. Indian Institute of Astrophysics, Bangalore 560 034 (India)
  4. Graduate School of Natural Sciences, Nagoya City University, Nagoya, Aichi 467-8501 (Japan)
  5. Raman Center of Atomic, Molecular and Optical Sciences, IACS, Kolkata 700 032 (India)
Publication Date:
OSTI Identifier:
22499160
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1702; Journal Issue: 1; Conference: ICCMSE 2015: International conference of computational methods in sciences and engineering 2015, Athens (Greece), 20-23 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CHEMISTRY; COMPARATIVE EVALUATIONS; COUPLING CONSTANTS; CP INVARIANCE; ELECTRIC DIPOLE MOMENTS; ELECTRIC FIELDS; ELECTRON CORRELATION; ELECTRONS; ERRORS; MOLECULAR ORBITAL METHOD; MOLECULES; RELATIVISTIC RANGE; STANDARD MODEL; WAVE FUNCTIONS