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Communication: Electric properties of the molecule
4.A. C. Vutha, W. C. Campbell, Y. V. Gurevich, N. R. Hutzler, M. Parsons, D. Patterson, E. Petrik, B. Spaun, J. M. Doyle, G. Gabrielse, and D. DeMille, J. Phys. B 43, 074007 (2010).
5.Atomic units are used throughout the paper for electric properties: for the dipole moment, ; for the dipole polarizability, ; for the quadrupole moment .
9.MOLPRO, a package of ab initio programs designed by H. -J. Werner and P. J. Knowles, version 2009.1, R. Lindh, F. R. Manby, M. Schütz, et al.
16.K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules (Van Nostrand-Reinhold, New York, 1979).
19.G. Edvinsson, L. -E. Selvin, and N. Aslund, Ark. Fys. 30, 28 (1965);
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To assist the proposed search for the electric dipole moment of the electron with the thorium oxide, converged ab initiocoupled cluster calculations are performed on the interaction energy, dipole moment, anisotropic static dipole polarizability, and quadrupole moment of the molecule as functions of internuclear distance. The rovibrational energy levels and wave functions are computed to derive the spectroscopic constants and matrix elements of electric properties.Ab initio calculations provide good agreement with the measured spectroscopic constants but call for a revision of the dissociation energy estimates from mass-spectrometric measurements and previous calculations.
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