Adiabat-to-Diabat Angle in Seam Space: Renner-Teller-Type and Pseudo-Jahn-Teller-Type Problems.
Chemphyschem
; 25(11): e202400130, 2024 Jun 03.
Article
em En
| MEDLINE
| ID: mdl-38427966
ABSTRACT
In this study, we examine the adiabat-to-diabat (ATD) angles for trajectories in 2-dimensional vibrational subspace of the seam space of two degenerate states. In circulating around the tangential touching degeneracy center, the ATD angle is changed by 2 π ${2\pi }$ or 0, similar to the Renner-Teller problem and the pseudo-Jahn-Teller problem, respectively. These ATD angle profiles may be indistinguishable from those of circulating multiple conical intersections or a pseudo-Jahn-Teller center. Methods to discern those seemingly indistinguishable cases are proposed. A sharp zigzag variation of the ATD angle is seen as a feature for trajectories that graze a pseudo-Jahn-Teller-type tangential touching center, in contrast to the monotonic steep variation for grazing a conical intersection or a Renner-Teller-type tangential touching center.
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2024
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Article