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Updated: Aug 20, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
The Huggins band of ozone: a theoretical analysis
Zheng-Wang Qu1, Hui Zhu, Sergy Yu Grebenshchikov
1Max-Planck-Institut für Strömungsforschung, D-37073 Göttingen, Germany.
Abstract:
The Huggins band of ozone is investigated by means of dynamics calculations using a new (diabatic) potential energy surface for the 3 (1)A'(1B2) state. The good overall agreement of the calculated spectrum of vibrational energies and intensities with the experimental spectrum, especially at low to intermediate excitation energies, is considered as evidence that the Huggins band is due to the two C(s) potential wells of the 1B2 state rather than the single C2v well of the 2 (1)A'(1A1) state. The vibrational assignment of the "cold bands," based on the nodal structure of wave functions, on the whole supports the most recent experimental assignment [J. Chem. Phys. 115, 9311 (2001)]. The quantum mechanical spectrum is analyzed in terms of classical periodic orbits and the structure of the classical phase space.
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