Search results for "Orbital"
showing 10 items of 679 documents
Excited states of the water molecule: Analysis of the valence and Rydberg character
2008
The excited states of the water molecule have been analyzed by using the extended quantum-chemical multistate CASPT2 method, namely, MS-CASPT2, in conjunction with large one-electron basis sets of atomic natural orbital type. The study includes 13 singlet and triplet excited states, both valence and 3s-, 3p-, and 3d-members of the Rydberg series converging to the lowest ionization potential and the 3s- and 3p-Rydberg members converging to the second low-lying state of the cation, 1 math. The research has been focused on the analysis of the valence or Rydberg character of the low-lying states. The computation of the 1 math state of water at different geometries indicates that it has a predom…
A flux retrieval error behavior with CERES/TRMM data
2003
With the aid of CERES/TRMM (Clouds and the Earth's Radiant Energy System/Tropical Rainfall Measuring Mission) data, sampling problems that may impact the construction of anisotropic models have been investigated. We show the influence of the sun-orbit geometry, which causes a lack of measurements in forward and backward scattering directions at large viewing zenith angles, and how cloud properties retrieval algorithms as obtained from the Visible Infrared Scanner (VIRS) also affect sampling. We have also focused our attention on the dependency of the cloud cover retrieval algorithm with respect to the viewing zenith angle (VZA), showing that the shape of the cloud cover probability density …
The puzzling case of the accreting millisecond X-ray pulsar IGR J00291+5934: flaring optical emission during quiescence
2017
We present an optical (gri) study during quiescence of the accreting millisecond X-ray pulsar IGR J00291+5934 performed with the 10.4m Gran Telescopio Canarias (GTC) in August 2014. Despite the source being in quiescence at the time of our observations, it showed a strong optical flaring activity, more pronounced at higher frequencies (i.e. the g band). Once the flares were subtracted, we tentatively recovered a sinusoidal modulation at the system orbital period in all bands, even if a significant phase shift with respect to an irradiated star, typical of accreting millisecond X-ray pulsars is detected. We conclude that the observed flaring could be a manifestation of the presence of an acc…
Solvent impact on the planarity and aromaticity of free and monohydrated zinc phthalocyanine: a theoretical study
2017
A theoretical investigation on the planarity of molecular structure of zinc phthalocyanine (ZnPc) and its aromaticity has been performed using B3LYP and M06-2X density functionals combined with selected Pople-type basis sets. The effect of the applied calculation method on the optimized structure of ZnPc and ZnPc∙∙∙H2O, both in the gas phase and in the polar solvent, was analyzed. To quantify the aromaticity of the ZnPc and ZnPc∙∙∙H2O complexes, both the geometric and magnetic criteria, i.e., Harmonic Oscillator Model of Aromaticity (HOMA) index and the nucleus-independent chemical shift (NICS) values at the centers or 1 A above the centers of structural subunits, were calculated. The energ…
Electronic structure of tetraphenyldithiapyranylidene : A valence effective Hamiltonian theoretical investigation
1992
We present a theoretical investigation of the electronic structure of tetraphenyldithiapyranylidene (DIPSΦ4) using the nonempirical valence effective Hamiltonian (VEH) method. Molecular geometries are optimized at the semiempirical PM3 level which predicts an alternating nonaromatic structure for the dithiapyranylidene (DIPS) framework. The VEH one‐electron energy level distribution calculated for DIPSΦ4 is presented as a theoretical XPS simulation and is analyzed by comparison to the electronic structure of its molecular components DIPS and benzene. The theoretical VEH spectrum is found to be fully consistent with the experimental solid‐state x‐ray photoelectron spectroscopy (XPS) spectrum…
3 He NMR studies on helium-pyrrole, helium-indole, and helium-carbazole systems: a new tool for following chemistry of heterocyclic compounds
2014
The 3He nuclear magnetic shieldings were calculated for free helium atom and He–pyrrole, He–indole, and He–carbazole complexes. Several levels of theory, including Hartree–Fock (HF), Second-order Moller-Plesset Perturbation Theory (MP2), and Density Functional Theory (DFT) (VSXC, M062X, APFD, BHandHLYP, and mPW1PW91), combined with polarization-consistent pcS-2 and aug-pcS-2 basis sets were employed. Gauge-including atomic orbital (GIAO) calculated 3He nuclear magnetic shieldings reproduced accurately previously reported theoretical values for helium gas. 3He nuclear magnetic shieldings and energy changes as result of single helium atom approaching to the five-membered ring of pyrrole, indo…
K-band spectroscopy of IGR J16358-4726 and IGR J16393-4643: two new symbiotic X-ray binaries
2009
Symbiotic X-ray Binaries (SyXBs) are a recently discovered subclass of Low Mass X-ray Binaries. Their growing number makes them an important evolutionary channel of X-ray Binaries. Our goal is to perform spectral analysis and classification of the proposed counterparts to IGR J16358-4726 and IGR J16393-4643 and to establish their nature as X-ray systems. We used the ESO/UT1 ISAAC spectrograph to observe the proposed counterparts to the two sources, obtaining K-band medium resolution spectra (R = 500) with a S/N > 140. Data reduction was performed with the standard procedure. We classified them by means of comparison with published atlases. We performed SED fitting in order to refine the …
Detailed study of the X-ray and optical/UV orbital ephemeris of X1822-371
2011
Recent studies of the optical/UV and X-ray ephemerides of X1822-371 have found some discrepancies in the value of the orbital period derivative. Because of the importance of this value in constraining the system evolution, we comprehensively analyse all the available optical/UV/X eclipse times of this source to investigate the origin of these discrepancies. We collected all previously published X-ray eclipse times from 1977 to 2008, to which we added the eclipse time observed by Suzaku in 2006. This point is very important to cover the time gap between the last RXTE eclipse time (taken in 2003) and the most recent Chandra eclipse time (taken in 2008). Similarly we collected the optical/UV e…
Correlated optical/X-ray variability in the high-mass X-ray binary SAX J2103.5+4545
2009
SAX J2103.5+4545 is the Be/X-ray binary with the shortest orbital period. It shows extended bright and faint X-ray states that last for a few hundred days. The main objective of this work is to investigate the relationship between the X-ray and optical variability and to characterise the spectral and timing properties of the bright and faint states. We have found a correlation between the spectral and temporal parameters that fit the energy and power spectra. Softer energy spectra correspond to softer power spectra. That is to say, when the energy spectrum is soft the power at high frequencies is suppressed. We also present the results of our monitoring of the Halpha line of the optical cou…
New ephemeris of the ADC source 2A 1822-371: a stable orbital-period derivative over 30 years
2010
We report on a timing of the eclipse arrival times of the low mass X-ray binary and X-ray pulsar 2A 1822-371 performed using all available observations of the Proportional Counter Array on board the Rossi X-ray Timing Explorer, XMM-Newton pn, and Chandra. These observations span the years from 1996 to 2008. Combining these eclipse arrival time measurements with those already available covering the period from 1977 to 1996, we obtain an orbital solution valid for more than thirty years. The time delays calculated with respect to a constant orbital period model show a clear parabolic trend, implying that the orbital period in this source constantly increases with time at a rate $\dot P_orb = …