Citation: Zheng Li CAI, He Ming XIAO. MRSDCI STUDIES OF LOW-LYING ELECTRONIC STATES OF THE N₂F⁺ MOLECULE[J]. Chinese Chemical Letters, ;1992, 3(8): 651-652. shu

MRSDCI STUDIES OF LOW-LYING ELECTRONIC STATES OF THE N₂F⁺ MOLECULE

Department of Chemistry, East China Institute of Technology, Nanjing 210014

Received Date: 3 March 1992

Ab initio electronic structure calculations are reported for low-lying electronic states,X ¹Σ⁺ and A ¹Π of the N₂F⁺ molecule.Geometric parameters for the ground state X ¹Σ⁺ are predicted by means of mul-tireference single and double excitation configuration interaction (MRSDCI) calculations with a double zeta plus polarization (DZ+P) basis set.Vertical excitation energy for these two electronic states is determined using MRSDCI/DZ+P calculations at the ground state equilibrium geometry.The oscillator strength for the X ¹Σ⁺→A ¹Π transition and the radiative lifetime for the A ¹Π state are calculated based on the MRSDCI wavefunctions.
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