Structure and bonding for a series of oxo-bridged and sulphur bridged alkali-metal centers (M-X-M: Li, Na and K; X = O, S) are studied for various M-X-M angles. The structures for these charge-transfer systems are compared with H-X-H. These chargetransfer systems show bonding and structures that are distinctively different from the covalent H-X-H molecules. The singlet-triplet gap for all of th...

Correlated electronic structure calculations at single and multireference levels of theory have been carried out for several neutral and radical anion electronic states of 2,3-didehydro-1,4-benzoquinone, a quinone analog of o-benzyne. The molecule is predicted to be a ground-state singlet (1A1) with a 298 K heat of formation of 200.6 kJ mol , a heat of hydrogenation (1 equiv.) of 323.5 kJ mol ,...

Ferromagnetic spin valves offer the key building blocks to integrate giant- and tunneling-magnetoresistance effects into spintronics devices. Starting from a generalized Blonder-Tinkham-Klapwijk approach, we theoretically investigate impact of interfacial Rashba Dresselhaus spin-orbit couplings on tunneling conductance, thereby magnetoresistance characteristics, ferromagnet/superconductor/ferro...

By using density functional theory (DFT) in B3LYP/6-311++G(d, p) level of theory and conductor-like polarizable continuum modem (CPCM) we examined solvent effects on energy levels in C 5 H 4 for both singlet and triplet states. For this purpose, different solvents, such as gaseous and aqueous solvents, Diethyl ether, Nitro methane, DMSO, Acetonitrile, Methanol, Ethanol, Acetone, Dichloroethane,...

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...

Using single-shot charge detection in a GaAs double quantum dot, we investigate spin relaxation time (T1) and readout visibility of a two-electron singlet-triplet qubit following single-electron dynamic nuclear polarization (DNP). For magnetic fields up to 2 T, the DNP cycle is in all cases found to increase Overhauser field gradients, which in turn decrease T1 and, consequently, reduce readout...

The ground state, singlet! singlet and singlet! triplet vertical excited states of styrene have been studied by using the symmetry adapted cluster-configuration interaction (SAC-CI) method with aug-cc-pVDZ basis sets supplemented with molecule-centered Rydberg functions. The characteristic structures of the bands observed in the vacuum ultraviolet (VUV) and electron energy loss (EEL) spectra ha...

The effects of the influence magnetic field on luminescence intensity methoxypolyphenylene vinylene (MEH-PPV) films at various air pressures above samples are investigated. An inversion sign effect was detected with a smooth change in oxygen concentration system. Based balance equations, theoretical model processes is proposed that takes into account formation populations triplet (T) excitons M...