Jahn–Teller effect in : A combined photoelectron spectroscopic measurement and ab initio theoretical study
| Autor: | Wei Sun, Zuyang Dai, Xiling Xu, Yuxiang Mo, Yiyong Zhou, Zhuo Shao |
|---|---|
| Rok vydání: | 2012 |
| Předmět: |
Materials science
Jahn–Teller effect Diabatic Ab initio Potential energy Atomic and Molecular Physics and Optics Spectral line Vibronic coupling Physics::Atomic and Molecular Clusters Physics::Chemical Physics Physical and Theoretical Chemistry Atomic physics Ionization energy Adiabatic process Spectroscopy |
| Zdroj: | Journal of Molecular Spectroscopy. 274:35-42 |
| ISSN: | 0022-2852 |
| DOI: | 10.1016/j.jms.2012.04.001 |
| Popis: | The energy levels of CD3Cl+(X∼2E) showing strong spin-vibronic coupling effect (Jahn–Teller effect) have been measured up to 2200 cm−1 above the ground vibrational state using one-photon zero-kinetic energy (ZEKE) photoelectron spectroscopic method. The ionization energy of CD3Cl was determined as 91221.5 ± 3 cm−1 or 11.3100 ± 0.0004 eV. The fundamental vibrational energy levels of CD3 deform (υ5), CD3 rock (υ6) and symmetric CD3 umbrella (υ2) vibrations have been obtained from the spectra. Theoretical calculations have been performed to calculate the spin-vibronic energy levels using a diabatic model and ab initio adiabatic potential energy surfaces, which include multimode vibronic interactions. The spin-vibronic structure of CD3Cl+ is mainly determined by the linear vibronic coupling and the mode coupling among υ5, υ6 and symmetric C–Cl stretching vibrations (υ3). |
| Databáze: | OpenAIRE |
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