Search results for "orbit"
showing 10 items of 1104 documents
On a topological interpretation of electronic and vibrational molecular energies
1998
Abstract A relationship between Randic's connectivity index and various quantum mechanical parameters derived from the Huckel Molecular Orbital (HMO) approach is demonstrated. When applied to conjugated hydrocarbons, this index represents the measure of the global π electron molecular energy and, therefore, of the resonance energy. Moreover, the development of the procedure, allows the introduction of a new definition of the bond order which, in turn, makes possible a better prediction not only for bond lengths of naphtalene but also for the resonance integral and conjugation energy for butadiene. Also, a corrected value for the Randic index is deduced, which allows for the reduction of the…
Towards an accurate molecular orbital theory for excited states : Ethene, butadiene, and hexatriene
1993
A newly proposed quantum chemical approach for ab initio calculations of electronic spectra of molecular systems is applied to the molecules ethene, trans‐1,3‐butadiene, and trans‐trans‐1,3,5‐hexatriene. The method has the aim of being accurate to better than 0.5 eV for excitation energies and is expected to provide structural and physical data for the excited states with good reliability. The approach is based on the complete active space (CAS) SCF method, which gives a proper description of the major features in the electronic structure of the excited state, independent of its complexity, accounts for all near degeneracy effects, and includes full orbital relaxation. Remaining dynamic ele…
A penetration depth study on the non-centrosymmetric superconductors Li2(Pd1−xPtx)3B
2008
Abstract We study the superconducting order parameter in the non-centrosymmetric compounds Li 2 (Pd 1− x Pt x ) 3 B ( x =0, 0.3, 0.7 and 1) by measuring magnetic penetration depth λ ( T ). The low temperature λ ( T ) shows a linear temperature dependence for x ⩾0.3, but follows exponential-like behavior for lower Pt contents. These findings suggest that a spin-triplet state might gradually develop with increasing x due to the broken inversion symmetry.
Atomic and electronic structure of the corundum (0001) surface: comparison with surface spectroscopies
1997
Abstract The electronic structure and geometry of the Al-terminated corundum (0001) surface were studied using a slab model within the ab-initio Hartree-Fock technique. The distance between the top Al plane and the next O basal plane is found to be considerably reduced on relaxation (by 0.57 A, i.e. by 68% of the corresponding interlayer distance in the bulk). An interpretation of experimental photoelectron spectra (UPS He I) and metastable impact electron spectra (MIES) is given using the calculated total density of states of the slab and the projections to the atoms, atomic orbitals, and He 1s floating atomic orbital at different positions above the surface. Calculated projected densities…
A CNDO/2 study on the additivity and the nature of the non-additivity of the substituent effects on13C NMR shifts in chlorobenzenes and chlorophenols
1980
The general correlation between the electron densities and the 13C NMR chemical shifts is found to be quite poor in the cases discussed. The non-additivities of the substituent effects on the chemical shifts and the CNDO/2 electron densities correlate only weakly. However, when the electron densities are made specific to different types of atomic orbitals, the s electrons have a pronounced effect in all the models tested. This is explained by an indirect effect on the 〈1/r3〉 term of the p electrons. Good correlations are found between the sums of the chemical shifts and the corresponding sums of the substituent charge excesses. The different behaviour of OH and Cl substituents in the additi…
Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis-, and trans-1,2-difluoroethylenes.
2014
A theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis- and trans-1,2-difluoroethylenes is reported. The results obtained using density functional theory (DFT) combined with large basis sets and gauge-independent atomic orbital calculations were critically compared with experiment and conventional, higher level correlated electronic structure methods. Accurate structural, vibrational, and NMR parameters of difluoroethylenes were obtained using several density functionals combined with dedicated basis sets. B3LYP/6-311++G(3df,2pd) optimized structures of difluoroethylenes closely reproduced experimental geometries and earlier reported b…
Sorbitol-penetration enhancer containing vesicles loaded with baicalin for the protection and regeneration of skin injured by oxidative stress and UV…
2018
Abstract Aiming at improving the protective effects of baicalin on the skin, new highly-biocompatible penetration enhancer containing vesicles (PEVs) were developed by modifying the base formulation of transfersomes with sorbitol, thus obtaining sorbitol-PEVs. An extensive evaluation of the physico-chemical features of both transfersomes and sorbitol-PEVs was carried out. Transfersomes were mainly close-packed, multi-compartment vesicles, while sorbitol-PEVs appeared mostly as single, spherical, unilamellar vesicles. All the vesicles were small in size (∼128 nm) and negatively charged (∼−67 mV), without significant differences between the formulations. The in vitro delivery of baicalin to i…
Evolutionary paths of binaries with a neutron star - I. The case of SAX J1808.4 - 3658
2018
The evolutionary status of the low mass X-ray binary SAX J1808.4-3658 is simulated by following the binary evolution of its possible progenitor system through mass transfer, starting at a period of $\sim$6.6 hr. The evolution includes angular momentum losses via magnetic braking and gravitational radiation. It also takes into account the effects of illumination of the donor by both the X-ray emission and the spin down luminosity of the pulsar. The system goes through stages of mass transfer and stages during which it is detached, where only the rotationally powered pulsar irradiates the donor. We show that the pulsar irradiation is a necessary ingredient to reach SAX J1808.4-3658 orbital pe…
Hybrid DFT calculations of the atomic and electronic structure for ABO3 perovskite (001) surfaces
2005
Abstract We present the results of first-principles calculations on two possible terminations of the (0 0 1) surfaces of SrTiO3, BaTiO3, and PbTiO3 perovskite crystals. Atomic structure and the electronic configurations were calculated for different 2D slabs, both stoichiometric and non-stoichiometric, using hybrid (B3PW) exchange-correlation technique and re-optimized basis sets of atomic (Gaussian) orbitals. Results are compared with previous calculations and available experimental data. The electronic density distribution near the surface and covalency effects are discussed in details for all three perovskites. Both SrTiO3 and BaTiO3 (0 0 1) surfaces demonstrate reduction of the optical …
DEPFET Macropixel Detectors for MIXS: First Electrical Qualification Measurements
2010
The Mercury Imaging X-ray Spectrometer (MIXS) is one of the instruments on board the Mercury Planetary Orbiter of the fifth European Space Agency (ESA) cornerstone mission BepiColombo. This spectrometer comprises two instruments and allows imaging X-ray spectroscopy of the Mercurian surface. The focal plane arrays for the energy and spatial resolved detection of X-rays are based on depleted P-channel FET (DEPFET) macropixel detectors. We report on the first electrical qualification measurements of DEPFET macropixel flight hardware, which are done at room temperature. The measurement of the transistor properties of all DEPFET pixels allows the selection of 100% electrically defect-free devic…