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 dc.creator Fleig, Timo en_US dc.date.accessioned 2013-07-16T21:37:24Z dc.date.available 2013-07-16T21:37:24Z dc.date.issued 2013 en_US dc.identifier 2013-TA-02 en_US dc.identifier.uri http://hdl.handle.net/1811/55300 dc.description Author Institution: Laboratoire de Chimie et Physique Quantiques, Universite Paul Sabatier Toulouse 3, Toulouse, France en_US dc.description.abstract A new and rigorous method for accurate ab-initio calculations of the electron electric dipole moment $al{P,T}}$-odd interaction constant is presented. The approach uses string-based Configuration Interaction wavefunctions[t]{15.0cm} S.~Knecht, H.~J.~{\AA}.~Jensen and T.~Fleig \textit{J.~Chem.~Phys.} nderline{\textbf{132}}, 014108 (2010) \\ T.~Fleig, H.~J.~{\AA}.~Jensen, J.~Olsen and L.~Visscher \textit{J.~Chem.~Phys.} nderline{\textbf{124}}, 104106 (2006) \end{minipage}} and Dirac four-component spinors as one-particle basis functions, and the $al{P,T}}$-odd constant is obtained as an expectation value over these correlated wavefunctions. The method has been applied to the HfF$^+$ molecular ion to determine spectroscopic constants for four low-lying electronic states. For one of these states ($\Omega = 1$) we have determined a new accurate benchmark value nderline{\textbf{XXX}}, XXXX (submitted).} for the effective electric field $E_{\rm eff}$ correlating $34$ valence and outer atomic core electrons and using wavefunction expansions with nearly $5 \cdot 10^8$ coefficients. For the $\Omega = 1$ state of the ThO molecule the first ab-initio result for the electron EDM interaction constant is presented. Aspects of modern all-electron relativistic many-body approaches applicable to both atoms and molecules will be discussed, including perspectives for the treatment of other interesting candidate systems and $al{P}}$- or $al{P,T}}$-non-conserving effects in molecular systems. %Zero-kinetic-energy (ZEKE) photoelectron spectroscopy was used to probe the vibrational levels in the ground electronic state of the chlorobenzene cation using a two-color photoionization scheme via the S${_1}$ electronic state of the neutral nderline{\textbf{102}}(12), XXXX March 1995.}. Exciting through different S${_1}$ vibrational levels has revealed mixing of some S${_1}$ normal coordinates in the ground state of the cation. A previously-identified Fermi resonance in the S${_1}$ state of the neutral is also confirmed by the ZEKE spectra. The adiabatic ionization energy is measured as $73\,170\pm5$\,cm$^{-1}$. en_US dc.language.iso en en_US dc.publisher Ohio State University en_US dc.title RIGOROUS RELATIVISTIC METHODS FOR ADDRESSING $al{P}}$- AND $al{T}}$-NONCONSERVATION IN HEAVY-ELEMENT MOLECULES en_US dc.type Article en_US dc.type Image en_US dc.type Presentation en_US
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