0000000001053375
AUTHOR
B. Sartakov
Orientation of O(3) and SU(2)⊗CI representations in cubic point groups (Oh,Td) for application to molecular spectroscopy
Abstract We propose a detailed method for the symmetrization of the standard O (3) or SU (2)⊗ C I basis | j τ , m 〉 ( τ = g or u ) into the O h or T d point group. This is realized by means of an orientation matrix called G . The oriented basis obtained in this way allows matrix element calculations for rovibronic spectroscopic problems concerning octahedral or tetrahedral molecules. Particular attention has been put on careful phase choices. A numerical calculation of all the G matrix elements for both integer and half-integer j values up to 399/2 has been performed. Such high angular momentum values are necessary for the case of heavy molecules with high rotational excitation. To calculat…
New Accurate Fit of an Extended Set of Saturation Data for the ν3 Band of SF6: Comparison of Hamiltonians in the Spherical and Cubic Tensor Formalisms
An extended set of 321 frequencies of vibration-rotation lines of the nu(3) band of SF(6) has been measured by saturation spectroscopy using various isotopic species of CO(2). A least-squares fit of these data has been performed using an effective Hamiltonian written either with a spherical tensor or with a cubic tensor formalism. We have derived correspondence formulas between the parameters in the two approaches and checked that both formalisms give the same results up to the seventh order. Corrected parameters are given for the fit with a fifth-order Hamiltonian. An accurate representation of the band is obtained at the tenth order (standard deviation approximately 12 kHz) with a remarka…