title: Full-Dimensional Potential Energy Surface and Ro-vibrational Levels of Dioxirane.
abstract: A full-dimensional potential energy surface is developed for dioxirane based on a high-fidelity fit of ∼46,000 ab initio points at the CCSD(T)-F12a/AVTZ level. The ro-vibrational levels of dioxirane were computed using the MULTIMODE method on this potential energy surface, and the agreement with the available experimental microwave spectrum is quite satisfactory. In addition, dipole moment surfaces have been constructed from ab initio data, and they allow the prediction of the infrared (IR) spectrum.
authors.affiliation: School of Chemistry and Chemical Engineering, Chongqing University , Chongqing 400044, China.|Department of Chemistry and Chemical Biology, University of New Mexico , Albuquerque, New Mexico 87131, United States.
authors.forename: Jun
authors.initials: J
authors.lastname: Li
authors.affiliation: Department of Chemistry and Chemical Biology, University of New Mexico , Albuquerque, New Mexico 87131, United States.
authors.forename: Hua
authors.initials: H
authors.lastname: Guo