Citation: Zheng Li CAI. AB INITIO STUDY OF LOW-LYING ELECTRONIC STATES OF THE AsH₂ RADICAL[J]. Chinese Chemical Letters, ;1993, 4(3): 239-242. shu

AB INITIO STUDY OF LOW-LYING ELECTRONIC STATES OF THE AsH₂ RADICAL

Zheng Li CAI

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

Received Date: 17 August 1992

The equilibrium geometries,excitation energies,force constants and vibrational frequencies for the low-ly-ing electronic states X²B₁,²A₁,²B₂ and ²A² of the AsH₂ radical have been calculated at the MRSDCI level witha 3-21G^* basis set.Our calculated geometries,excitation ene_-gies and vibional frequencies for the X²B₁ and ²A₁ states are in good agreement with available experimental data.The electronic transition dipole moments,oscillator strengths for the ²A₁→X ²B₁ and ²A₂→X ²B₂1 transitions,radiative lifetimes for the ²A₁ and ²A₂ states are calculated based on the MRSDC1 wavefunctions,predicting results in reasonable agreement withavailable experiment.
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