MRCI+Q study of the low-lying electronic states of CdF including spin-orbit coupling

Cd F molecule, which plays an important role in a great variety of research fields, has long been subject to numerous researchers. Due to the unstable nature and heavy atom Cd containing in the Cd F molecule, electronic states of the molecule have not been well studied. In this paper, high accurate ab initio calculations on the Cd F molecule have been performed at the multi-reference configuration interaction level including Davidson correction（MRCI ＋ Q）. Adiabatic potential energy curves（PECs） of the 14 low-lying Λ–S states correlating with the two lowest dissociation limits Cd（~1S_g） ＋ F（~2P_u） and Cd（~3P_u） ＋ F（~2P_u） have been constructed. For the bound Λ–S and ？ states, the dominant electronic configurations and spectroscopic constants are obtained,and the calculated spectroscopic constants of bound states are consistent with previous experimental results. The dipole moments（DMs） of 2 Σ＋ and 2Π are determined, and the spin–orbit（SO） matrix elements between each pair of X2Σ＋, 22Σ＋, 12Π, and 22Π are obtained. The results indicate that the sudden changes of DMs and SO matrix elements arise from the variation of the electronic configurations around the avoided crossing region. Moreover,the Franck–Condon factors（FCFs）, the transition dipole moments（TDMs）, and radiative lifetimes of low-lying states-the ground state X2Σ＋are determined. Finally, the transitional properties of 22Π–X2Σ＋and 22Σ＋–X2Σ＋are studied. Based on our computed spectroscopic information of Cd F, the feasibility and challenge for laser cooling of Cd F molecule are discussed.

Comparison of anti-inflammatory effects of Lonicerae Japonicae Flos and Lonicerae Flos based on network pharmacology

Objective:In Chinese herbal medicine(CHM)history,Lonicerae Japonicae Flos and Lonicerae Flos were used clinically as one drug,but now they are admitted as two herbal medicines in Chinese Pharmacopoeia(2010 edition).This study used network pharmacology to investigate whether the two can be used interchangeably for the treatment of inflammatory diseases in TCM clinical practice.Methods:Lonicerae Japonicae Flos and Lonicerae Flos were compared in the inflammation mechanism including core targets,Gene Ontology(GO),pathway and principle chemical components by the method of network pharmacology.Results:Lonicerae Japonicae Flos and Lonicerae Flos shared in six targets accounting for 66.7%of the entire core targets and more than half of the GO terms and pathways are similar.Organic acids are dominent compounds responsible for anti-inflammatory effects.Three of the compounds that bind to core targets including luteolin,quercetin and kaempferol,are shared in both herbs.Conclusion:Due to high similarity between Lonicerae Japonicae Flos and Lonicerae Flos,we believe that they can be used interchangeably for the inflammation in clinical treatment.