The Huggins band of ozone: unambiguous electronic and vibrational assignment

Zheng-Wang Qu; Hui Zhu; Motomichi Tashiro; Reinhard Schinke; Stavros C Farantos

doi:10.1063/1.1711589

The Huggins band of ozone: unambiguous electronic and vibrational assignment

J Chem Phys. 2004 Apr 15;120(15):6811-4. doi: 10.1063/1.1711589.

Authors

Zheng-Wang Qu¹, Hui Zhu, Motomichi Tashiro, Reinhard Schinke, Stavros C Farantos

Affiliation

¹ Max-Planck-Institut für Strömungsforschung, D-37073 Göttingen, Germany.

PMID: 15267579
DOI: 10.1063/1.1711589

Abstract

The Huggins band of ozone is investigated by means of exact dynamics calculations using a new (diabatic) potential energy surface for the (1)B(2) state. The remarkable agreement with the measured spectrum strongly suggests that the Huggins band is due to the two C(s) potential wells of the (1)B(2) state. The vibrational assignment, based on the nodal structure of wave functions, supports the most recent experimental assignment.