AI Article Synopsis
- The study derives the line intensity of photoelectron spectra for molecular species displaying Renner-Teller coupling, focusing on CNC, CCN, and HCCN.
- It investigates the rovibronic energy levels of these radicals and their cations using advanced computational methods.
- A new model is developed to address the bending mode and rotation, which is then applied to simulate and compare the calculated photoelectron spectra with experimental data.
Article Abstract
The line intensity of photoelectron spectra when either the neutral or cationic species display a Renner-Teller coupling is derived and applied to the modeling of the photoelectron spectra of CNC, CCN, and HCCN. The rovibronic energy levels of these three radicals and of their cations are investigated starting from ab initio results. A model treating simultaneously the bending mode and the overall rotation is developed to deal with the quasilinearity problem in CNC, CCN, and HCCN and accounts for the large amplitude nature of their bending mode. This model is extended to treat the Renner-Teller coupling in CNC, CCN, and HCCN. Based on the derived photoelectron line intensity, the photoelectron spectra of all three molecules are calculated and compared to the experimental ones.
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| http://dx.doi.org/10.1063/1.5011152 | DOI Listing |
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