Effect of Phase Choices in Rovibrational Wavefunctions on the Labeling of K-and l-Type Doubling in Molecular Energy Levels
Open Access
- 1 August 1983
- journal article
- Published by Walter de Gruyter GmbH in Zeitschrift für Naturforschung A
- Vol. 38 (8) , 821-834
- https://doi.org/10.1515/zna-1983-0802
Abstract
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.Keywords
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