Calculation of the Electronic States of the Linear Methylene (CH2) Radiacal by the LCAO/ASMO/CI Method

Abstract

<p>The electronic energy levels of the linear CH2 radical are calculated by the LCAO/ASMA/CI method and it is definitely established that 3Σg is the ground state. Various electronic transitions are predicted as being spectroscopically accessible. Possible electronic states involved in the spectral transitions observed so far for CH2 are also suggested. The role of the "Configuration Interaction" and the effect of including doubly excited configurations in calculation energy levels by the Molecular Orbital method are discussed.</p>