AB INITIO STUDY OF THE ELECTRONIC SPECTRUM OF THE $FNO_{2}$ MOLECULE

Loading...
Thumbnail Image

Date

1992

Journal Title

Journal ISSN

Volume Title

Publisher

Ohio State University

Research Projects

Organizational Units

Journal Issue

Abstract

Ab initio electronic structure calculations are reported for some lowlying electronic states, $^{1}A_{1}$, $^{1}A_{2}$, $^{3}A_{2}$, $^{1}B_{1}$, $^{3}B_{1}$, $^{1}B_{2}$ and $^{3}B_{2}$ of the $FNO_{2}$ molecule. Geometric parameters for the ground state $^{1}A_{1}$ are predicted by (MRSD) CI calculations with a double zeta plus polarization basis set. Vertical excitation energies for these electronic states are determined using MRSDCI/DZ+P calculations at the ground state equilibrium conformation. The oscillator strengths and radiative lifetime for some electronic states are calculated based on the MRSDCI wavefunctions.

Description

Author Institution: Group 325, Department of Chemistry, East China Institute of Technology

Keywords

Citation