INVESTIGATION OF $PF_{2}$ BY REMPI SPECTROSCOPY AND AB INITIO CALCULATIONS.

Loading...
Thumbnail Image

Date

1995

Journal Title

Journal ISSN

Volume Title

Publisher

Ohio State University

Research Projects

Organizational Units

Journal Issue

Abstract

Nine new electronic states of PF2 have been observed using Resonance Enhanced Multiphoton Ionization Spectroscopy (REMPI). The states are observed in the 50000to71000cm−1 energy region by 2+1 REMPI. The similarity of the excited state vibrational frequencies to the vibrational frequencies of the ground state ion indicate the Rydberg nature of the excited states. Ab inito calculations have been performed on the ground states of the neutral and ion to determine vibrational frequencies and the ionization potential at the QCISD(T)/6-311+G(3df) level. The energies of the lowest excited states of each symmetry were obtained at the CASPT2(3,8)/ANO level. These predominantly valence states all reside below 50000cm−1.

Description

Author Institution: University of Bristol, Bristol BS8 1TS, United Kingdom.; National Institute of Standards and Technology, Gaithersburg, MD 20899.

Keywords

Citation