The neutrino energy emission rate due to formation of Cooper pairs of neutrons and protons in the superfluid cores of neutron stars is studied. The cases of singlet-state pairing with isotropic superfluid gap and triplet-state pairing with anisotropic gap are analysed. The neutrino emission due to the singlet-state pairing of protons is found to be greatly suppressed with respect to the cases o...

The decomposition of 1,2-dioxetanone into a CO(2) molecule and into an excited state formaldehyde molecule was studied in condensed phase, using a density functional theory approach. Singlet and triplet ground and excited states were all included in the calculations. The calculations revealed a novel mechanism for the chemiluminescence of this compound. The triplet excitation can be explained b...

In this paper, a detailed study of the local aromaticity in a series of cyclopenta-fused linear polyacenes (acenaphthylene derivatives) was performed using several different criteria of aromaticity. Namely, the energy effect (ef), bond resonance energy (BRE), harmonic oscillator model of aromaticity (HOMA) index, multi centre delocalization indices (MCI), electron density at ring critical point...

Department of Chemistry, Chemical The University of Minnesota, 207 Pleasant St USA. E-mail: [email protected]; cramer@u † Electronic supplementary information gaps for CASSCF(4,4), CASSCF(8,8), D numbers of CSFs with more signica HONO 1, HONO, LUNO and LUNO+1 for gap (kcal mol ) of decacene for DF singlet–triplet energy gap (kcal mol 1 functionals, molecular geometries, a 10.1039/c6sc05036k Cit...

The mechanism of the cycloaddition reaction between singlet state dichlorosilylene germylidene (Cl2Si=Ge:) and acetone has been investigated with B3LYP/6-31G* and B3LYP/6-31G** method, from the potential energy profile, we predict that the reaction has one dominant reaction pathway. The presented rule of the reaction is that the two reactants firstly form a Si-heterocyclic four-membered ring ge...

Lifetimes of triplet-state molecules and triplet quantum yields are important parameters in photobiology as they determine the generation of singlet-oxygen upon irradiation with visible light. Here we report lifetimes of protoporphyrin IX (pp) in vacuo measured in an ion storage ring. We find that after 532 nm photon absorption, pp(-) (free base and negatively charged carboxylate) and pp(+) (si...

We investigate two serially aligned quantum dots in the molecular regime of large tunnel couplings t . A Zeeman field B is used to tune the energy difference of singlet and triplet spin configurations. Attaching this geometry to BCS source and drain leads with gap and phase difference φ gives rise to an equilibrium supercurrent J . To compute J in the presence of Coulomb interactions U between ...

The smallest triple ring tubular silicon cluster Mn2@Si15 is reported for the first time. Theoretical structural identification shows that the Mn2@Si15 tubular structure whose triple ring is composed by three five-membered Si rings in anti-prism motif, is stable in high symmetry (D5h) and singlet ground state ((1)A1'). The dimer Mn2 is placed inside the tubular along the C5 axis, and the Mn dop...

Triplet emitter materials present attractive possibilities for optimizations of organic/organometallic light emitting diodes (OLEDs). This is due to the significantly higher efficiencies obtainable with these compounds as compared to organic emitters. In this contribution, first a schematic introduction is given, how an OLED device is built-up and why multi-layer structures are preferred. Then ...