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The change in phase factor of the wavefunction does not affect the absolute value of the matrix element, but does change the phase factor of the off-diagonal matrix element. This phase dependence causes a serious confusion in the sign of some parameters in the molecular Hamiltonian, which appear only in the off-diagonal matrix element; for example, the sign of the l-type doubling constant q of a linear or a symmetric-top molecule. In the present paper, the energy eigenvalues, symmetry species, and labeling of the eigenfunctions are discussed for the K-type doubling of asymmetric-top molecules and for the l-type doubling of linear or symmetric-top molecules in relation to the choices of phases in the basis wavefunctions.

Effect of Phase Choices in Rovibrational Wavefunctions on the Labeling of K-and l-Type Doubling in Molecular Energy Levels