title: Theoretical calculation of the vibrational state dependent photodetachment spectra of X-H2O, X = F, Cl, Br.
abstract: Vibrational spectra of X-H2O (X = F, Cl, Br) were simulated using full dimensional vibrational calculations using quantum chemistry potential energy surfaces. Furthermore, utilizing the reflection approximation, we simulated the photodetachment spectra obtained from different vibrational excited states. From these spectra, we can observe changes in the hydrogen bond interaction between the anion and the neutral XH2O system. Notably, for F-H2O, the excitation of the ionic hydrogen bonded (IHB) OH stretching vibration generates a large tail on the low energy side of the photodetachment spectra compared to the detachment from the zero-point vibration state. This shows that the IHB OH stretching vibration of F-H2O causes charge delocalization from F-to the oxygen atom in H2O, and that the photodetachment from FHOH-occurs at lower energies.
authors.affiliation: Institute of Atomic and Molecular Sciences, Academia Sinica, PO Box 23-166, Taipei 10617, Taiwan. kt@gate.sinica.edu.tw and Department of Chemistry, Faculty of Science, NU-Research Center for Petroleum, Petrochemicals and Advanced Materials Naresuan University, T. Thapo, A. Muang, Phitsanulok 65000, Thailand.
authors.forename: Wikorn
authors.initials: W
authors.lastname: Punyain
authors.affiliation: Institute of Atomic and Molecular Sciences, Academia Sinica, PO Box 23-166, Taipei 10617, Taiwan. kt@gate.sinica.edu.tw.
authors.forename: Kaito
authors.initials: K
authors.lastname: Takahashi