Search results for "Rossi"
showing 10 items of 267 documents
A mutliconfigurational study of low-lying electronic states of KO
1992
Abstract Potential energy curves and spectroscopic parameters of several electronic states of the KO molecule have been calculated using multi-configurational methods. The KO B 2Π state, first time theoretically described, presents a strong avoided crossing with the A 2Π state, and allows for the explanation of the observed fluorescence of the KO molecule. Eleven electronic states have been studied at all the internuclear distances. Effects of complete active space and basis set selections on the results are also analyzed.
CASSCF/CASPT2 analysis of the fragmentation of H2 on a Pd4 cluster
2009
Two reactive pathways are described for the dissociative adsorption of a hydrogen molecule on a Pd4 pyramidal cluster, by using DFT/B3LYP and CASSCF/CASPT2 computational methods. Because of the different spin multiplicities of the cluster in the initial and final states, the reaction proceeds through a spin multiplicity change, which occurs close to the transition states. The activation energy values are very similar when the DFT method is used, whereas the CASPT2 calculations predict that the concerted mechanism is disfavored. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Relaxation Mechanisms of 5-Azacytosine.
2015
The photophysics and deactivation pathways of the noncanonical 5-azacytosine nucleobase were studied using the CASPT2//CASSCF protocol. One of the most significant differences with respect to the parent molecule cytosine is the presence of a dark (1)(nNπ*) excited state placed energetically below the bright excited state (1)(ππ*) at the Franck-Condon region. The main photoresponse of the system is a presumably efficient radiationless decay back to the original ground state, mediated by two accessible conical intersections involving a population transfer from the (1)(ππ*) and the (1)(nNπ*) states to the ground state. Therefore, a minor contribution of the triplet states in the photophysics o…
[Cr(ddpd) 2 ] 3+ : A Molecular, Water‐Soluble, Highly NIR‐Emissive Ruby Analogue
2015
Bright, long-lived emission from first-row transition-metal complexes is very challenging to achieve. Herein, we present a new strategy relying on the rational tuning of energy levels. With the aid of the large N-Cr-N bite angle of the tridentate ligand ddpd (N,N'-dimethyl-N,N'-dipyridine-2-ylpyridine-2,6-diamine) and its strong σ-donating capabilities, a very large ligand-field splitting could be introduced in the chromium(III) complex [Cr(ddpd)2](3+), that shifts the deactivating and photoreactive (4)T2 state well above the emitting (2)E state. Prevention of back-intersystem crossing from the (2)E to the (4)T2 state enables exceptionally high near-infrared phosphorescence quantum yields a…
Probing the electronic state of a single coronene molecule by the emission from proximate fluorophores.
2012
We measured electronic transitions of the 2D graphene-type molecule hexa-peri-hexabenzocoronene (HBC) at the single-molecule level. The large intersystem crossing rate and long triplet state lifetime in the range of seconds are prohibitive for direct single-molecule observation. By covalently coupling fluorescent acceptor molecules (perylenecarboximide, PMI) to HBC, efficient singlet energy transfer gives rise to strong PMI fluorescence. Confocal single-molecule fluorescence microscopy with two excitation colours matching the HBC and PMI transition frequencies, respectively, was conducted. Single HBC-6PMI molecules were readily observed via the PMI emission. It was found that after selectiv…
Il kimono di Odette. Riflessi del japonisme nella musica europea del primo Novecento
2019
Il testo delinea il quadro degli influssi del japonisme nell'ambito della musica francese e italiana dei primi anni del XX secolo, con particolare riferimento a Claude Debussy ("La mer"), Pietro Mascagni ("Iris") e Giacomo Puccini (Madama Butterfly"). Particolare attenzione è infine riservata alle "Trois Poésies de la Lyrique Japonaise" per voce e piccolo ensemble di Igor Stravinsky (1912).
Coating su substrati metallici per applicazioni in campo ortopedico
2022
Interpretazione del colore dei vini rossi nel corso della maturazione
2009
Optical properties of Ge-oxygen defect center embedded in silica films
2007
The photo-luminescence features of Ge-oxygen defect centers in a 100nm thick Ge-doped silica film on a pure silica substrate were investigated by looking at the emission spectra and time decay detected under synchrotron radiation excitation in the 10-300 K temperature range. This center exhibits two luminescence bands centered at 4.3eV and 3.2eV associated with its de-excitation from singlet (S1) and triplet (T1) states, respectively, that are linked by an intersystem crossing process. The comparison with results obtained from a bulk Ge-doped silica sample evidences that the efficiency of the intersystem crossing rate depends on the properties of the matrix embedding the Ge-oxygen defect ce…
Mössbauer Spectroscopic Evidence of Angle-Dependent Intersystem Crossing in LiNbO3:Fe3+
1986
M\"ossbauer emission spectra of LiNb${\mathrm{O}}_{3}$:$^{57}\mathrm{Co}$ single crystals in magnetic fields up to 5 T at 4.2 K show initial populations of the $^{6}A_{1\mathrm{g}}$ Zeeman substates of ${\mathrm{Fe}}^{3+}$ which depend strongly on the angle between the crystallographic $c$ axis and the magnetic field. This is interpreted in terms of a crystal-field effect on excited states which influences the initial populations of the Zeeman sublevels of the $^{6}A_{1\mathrm{g}}$ ground term after the electron-capture decay of $^{57}\mathrm{Co}$. An intersystem crossing process due to orbit-lattice interaction can fairly well explain the angular dependence.