Ab-initio potential energy curves of valence and Rydberg electronic states of the PO radical

Autor:	Hassen Ghalila, S. Lahmar, Najia Komiha, Hassna Abou El Makarim, Safia Izzaouihda
Rok vydání:	2014
Předmět:	Valence (chemistry) Nuclear motion Chemistry Ab initio Configuration interaction Condensed Matter Physics Biochemistry Potential energy Electronic states symbols.namesake Rydberg formula symbols Physics::Chemical Physics Physical and Theoretical Chemistry Atomic physics Basis set
Zdroj:	Computational and Theoretical Chemistry. 1049:102-108
ISSN:	2210-271X
Popis:	This paper reports a theoretical study of the electronic states of PO radical. Highly correlated ab initio methods were used for mapping the potential energy curves. Internally contracted multi-reference configuration interaction method with the augmented correlation-consistent basis set (aV5Z) has been employed to carry out the study. After the nuclear motion treatment, the spectroscopic constants and the vibrational energy levels of the doublet and quartet electronic states are determined. The calculated values have been found in a good agreement with the existing experimental and theoretical results. The spin-orbit couplings between interacting states were also determined in the region where the crossings of the potential energy curves occurs. These couplings are capable to induce predissociation processes involving quartet states and producing P and O atoms at their ground and low lying excited electronic states. The theoretical vibrational spectrum was predicted using the Franck Condon factors and the transition moments integrals. The calculated spectrum shows intense peaks involving the Rydberg states in complete accordance with the experiment.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::3892a2160f92513e15f5140c75b017f4 https://doi.org/10.1016/j.comptc.2014.10.001 Zobrazit plný text záznamu Full Text from ScienceDirect