The pure rotational spectrum of TeSe: Rotational parameters, Born–Oppenheimer breakdown corrections, and hyperfine constants

✍ Scribed by Deike Banser; Jens-Uwe Grabow; Emilio J. Cocinero; Alberto Lesarri; José L. Alonso

• Book ID: 103837461
• Publisher: Elsevier Science
• Year: 2006
• Tongue: English
• Weight: 485 KB
• Volume: 795
• Category: Article
• ISSN: 0022-2860
• DOI: 10.1016/j.molstruc.2006.02.041

✦ Synopsis

The characterization of tellurium selenide in its electronic ground state (X0 C P K ) was possible by using LASER-ablation to isolate the diatomic in a pulsed molecular beam and by applying Fourier transform microwave spectroscopy to obtain the pure rotational spectrum. Employing a global multi-isotopologue analysis to transitions of 43 isotopologues of TeSe in seven vibrational states spectroscopic Dunham parameters Y [;m , Born-Oppenheimer breakdown coefficients d [;m , the equilibrium bond lengths r e , as well as the vibration parameters u e and u e x e were obtained for all analysed isotopologues. For low vibrational states, the Morse-potential function describes the TeSe-potential very well and provides an estimate of the maximum dissociation energy for this semi-metal compound. In addition, the isotopologue independent molecular constants U [;m and the corresponding Born-Oppenheimer breakdown coefficients D [;m were determined. Quite large coefficients D Te 0;1 and D Se 0;1 were necessary for Watson's reference isotopologue independent analysis. This is rationalized by the interaction between the two sublevels of the electronic 3 S-state. Also the magnetic spin-rotation coupling constants that were achieved for some of the isotopologues reflect this electronic ground state. Field shift effects are found to be negligible.