CH2 revisited

Abstract

The first four states of the CH2 molecule ([Formula: see text]3B1, ã1 A1, [Formula: see text]1A1, and [Formula: see text]1A1) are examined using state-of-the-art ab initio methods and basis sets. The construction of potential energy curves with respect to the C + H2 and CH + H channels provides significant clues to understanding the geometric and electronic structure of the above states. All of our numerical findings are in excellent agreement with the existing experimental data. Key words: CH2, MRCI, potential curves, vbL icons.