Ab initio MRCI study on potential energy surfaces for double Cl loss from the palladium tetrachloride anion PdCl42

• Published in: Chemical physics letters 2021-02, Vol.764, p.138247, Article 138247
• Main Authors: Kurosaki, Yuzuru, Nakanishi, Ryuzo, Saeki, Morihisa, Ohba, Hironori
• Format: Article
• Language: English
• Subjects: Ab initio MRCI method; Double Cl loss from palladium tetrachloride anion; Excited-state potential energy surfaces; Laser-induced particle formation
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2020.138247

[Display omitted] •Ab initio MRCI Calculations for double Cl loss from the PdCl42− anion.•Excited potential energy surfaces as functions of two internal coordinates.•PdCl42− excited to a 1Eu state leads to fragments PdCl2−, Cl, and Cl−. We theoretically study double Cl loss from the palladium tetrachloride anion PdCl42− using the ab initio MRCI method. The double Cl loss is probably a significant process in the laser-induced particle formation of Pd in aqueous/EtOH solution which was proposed recently by Saeki et al. (M. Saeki et al., J. Phys. Chem. C 123 (2019) 817). It is predicted that the wave packet created on excited potential energy surfaces (PESs) by the UV irradiation at 266 nm temporally propagates on the PESs and finally spreads over a flat region, where neutral Cl and anionic Cl− are generated.