Abstract
Several properties of the lowest excited singlet state of the molecule are investigated with reference to the Jahn-Teller distortion. We find that the symmetry of the molecular structure in the relaxed excited state is approximately the symmetry, though the strict symmetry is that of the inversion group . Also it is found that the most remarkable contribution to the Jahn-Teller distortion is given by the mode of the lowest frequency and the next by the mode of the fourth-lowest frequency. Furthermore, we calculate the frequencies of the normal modes in the relaxed excited state. It is shown that the frequency splittings of the modes of the lowest and the fourth-lowest frequency reach several tens of . Also it is pointed out that the two modes are the radial and the tangential mode described by the second-order vector spherical harmonics.
- Received 13 July 1993
DOI:https://doi.org/10.1103/PhysRevB.48.14615
©1993 American Physical Society