AB INITIO STUDY OF THE ELECTRONIC SPECTRUM OF THE $FNO_{2}$ MOLECULE
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Date
1992
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Ohio State University
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.
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Author Institution: Group 325, Department of Chemistry, East China Institute of Technology