Table 1 Orbital composition analysis for the ground \({{\rm{X}}}^{2}{\Sigma }^{+}\) and lowest lying electronic \({{\rm{A}}}^{2}\Pi\) and \({{\rm{B}}}^{2}{\Sigma }^{+}\) states of the SrOH molecule. For each of the three molecular states columns correspond to amplitudes of the \(s\), \(p\), and \(d\) valence orbitals of the strontium cation (Sr-s, Sr-p, Sr-d), the s valence orbital of oxygen (O-s), and the s orbital of hydrogen (H-s).
From: Emulating optical cycling centers in polyatomic molecules
State | Sr-\(s\) | Sr-\(p\) | Sr-\(d\) | O-\(s\) | H-\(s\) |
|---|---|---|---|---|---|
X\({}^{2}{\Sigma }^{+}\) | 0.9 | 0.1 | − | − | − |
A\(\, {}{}^{2}\Pi\) | − | 0.9 | 0.1 | − | − |
B\({}^{2}{\Sigma }^{+}\) | \(-0.2\) | 0.2 | 0.4 | 0.3 | 0.3 |
