Spectroscopy of weakly-bound complexes in highly excited electronic states: the He-I2(E3Πg) ion-pair state

28th International Conference on Photonic, Electronic and Atomic Collisions

Prosmiti, Rita^1 ; Kalemost, Apostolos^2 ; Valdés, Álvaro^1

Institute of Fundamental Physics, IFF-CSIC, Serrano 123, Madrid

28006, Spain^1

National and Kapodistrian University of Athens, Department of Chemistry, Laboratory of Physical Chemistry, Athens

15771, Greece^2

关键词: Ab initio computations;    Excited electronic state;    Excited systems;    Interaction energies;    Intermolecular interactions;    Ion-pair state;    Potential minima;    Weakly bound complexes;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/488/10/102007/pdf
DOI  :  10.1088/1742-6596/488/10/102007

来源: IOP

【 摘 要 】

The study of electronically excited van der Waals (vdW) systems presents a challenge for the theory of intermolecular interactions, and here we show how far ab initio computations can go. We found that the interaction energies for such electronically excited systems can indeed be determined, providing a reliable and accurate description for the E state potential of the HeI2, that in combination with the ground X and electronic excited B state of the complex, is useful to model experimental data related with potential minima and also predict higher vibrational vdW states.