Excited doublet and quartet states of SiP: a high level theoretical investigation

• Published in: Chemical physics Vol. 295; no. 3; pp. 195 - 203
• Main Authors: dos Santos, Levi G, Ornellas, Fernando R
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15-12-2003
• Subjects: Excited electronic states; Multireference configuration interaction; Potential energy curves; Radiative lifetime; SiP; Spectroscopic constants; Transition probability; Potential energy curves; Radiative lifetime; Multireference configuration interaction; Spectroscopic constants; Transition probability; SiP; Excited electronic states
• ISSN: 0301-0104
• DOI: 10.1016/j.chemphys.2003.09.007

Doublet and quartet states of the SiP molecule dissociating into the four lowest dissociation channels are characterized theoretically at a high-level of correlation treatment (multireference single and double excitation configuration interaction). Potential energy curves give a global view of the manifold of possible electronic states. For selected states, dipole and transition moment functions, and transition probabilities and radiative lifetimes are also reported as well as an extensive set of spectroscopic constants. A new
2
Π
state offers another likely route for exploring transitions to excited vibrational states of both X
2
Π
and A
2
Σ
+
states. A detailed set of data for the quartet states is expected to provide valuable information for the experimental identification of these states.