Communication: Electric properties of the ThO(X (1)Sigma(+)) molecule.
To assist the proposed search for the electric dipole moment of the electron with the thorium oxide, converged ab initio coupled cluster calculations are performed on the interaction energy, dipole moment, anisotropic static dipole polarizability, and quadrupole moment of the ThO(X (1)Sigma(+)) 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.
Buchachenko
Alexei A
AA
Department of Chemistry, Moscow State University, Moscow 119991, Russia. alexei@classic.chem.msu.su