Generation of three isomers of C7H- in the gas phase. A joint experimental and theoretical study

Three anion isomers of formula C7H have been synthesised in the mass spectrometer by unequivocal routes. The structures of the isomers are \[HCCC(C-2)(2)](-), C6CH- and C2CHC4-. One of these, \[HCCC(C-2)(2)](-), is formed in sufficient yield to allow it to be charge stripped to the corresponding neutral radical.

Representation of facial expression categories in continuous arousal-valence space: Feature and correlation

Representation of facial expressions using continuous dimensions has shown to be inherently more expressive and psychologically meaningful than using categorized emotions, and thus has gained increasing attention over recent years. Many sub-problems have arisen in this new field that remain only partially understood. A comparison of the regression performance of different texture and geometric features and investigation of the correlations between continuous dimensional axes and basic categorized emotions are two of these. This paper presents empirical studies addressing these problems, and it reports results from an evaluation of different methods for detecting spontaneous facial expressions within the arousal-valence dimensional space (AV). The evaluation compares the performance of texture features (SIFT, Gabor, LBP) against geometric features (FAP-based distances), and the fusion of the two. It also compares the prediction of arousal and valence, obtained using the best fusion method, to the corresponding ground truths. Spatial distribution, shift, similarity, and correlation are considered for the six basic categorized emotions (i.e. anger, disgust, fear, happiness, sadness, surprise). Using the NVIE database, results show that the fusion of LBP and FAP features performs the best. The results from the NVIE and FEEDTUM databases reveal novel findings about the correlations of arousal and valence dimensions to each of six basic emotion categories.

He II spectra of La, Ce and Yb: Novel features in the valence band region

He II photoelectron spectra of La, Ce and Yb show features which cannot be explained in terms of single electron excitations. It is proposed that these are due to formation of electron-hole paris.

Theory For The Anomalous Hall Constant Of Mixed-Valence Systems

We show that the large anomalous Hall constants of mixed-valence and Kondo-lattice systems can be understood in terms of a simple resonant-level Fermi-liquid model. Splitting of a narrow, orbitally unquenched, spin-orbit split, f resonance in a magnetic field leads to strong skew scattering of band electrons. We interpret both the anomalous signs and the strong temperature dependence of Hall mobilities in CeCu2Si2, SmB6, and CePd3 in terms of this theory.

Cresols - An investigation into their electronic structure and spectra

The three isomeric cresols were subjected to the all-valence-electron CNDO/2 andPPP-CI calculations. Results from this study were used: (i) to compare the electronic structures of these isomers vis-Ã-vis parent compounds-phenol and toluene, (ii) to obtain a quantitative picture of their chemical reactivities and electronic absorption spectra. Using the sgr-core charges derived from CNDO/2 calculations and subsequently revising the valence-state ionisation potential and one-center-two-electron repulsion integrals, thePPP-CI calculations were performed on the title compounds according toNishimoto andForster scheme. In these calculations the pseudo-unsaturated nature of the methyl group has been given due consideration. In spectral assignment, compared to the conventionalPPP approach, the CNDO/2-basedPPP-CI method gave a better agreement with the experimental data.

3d and 4d core level X-ray photoelectron spectroscopy of mixed-valence CePd3

3d and 4d core-level XPS spectra for CePd3, a mixed-valence system, have been measured. Each spectrum exhibits two sets of structures, each corresponding to one of the valence states of cerium. Thus the usefulness of XPS, which has so far not been used extensively to investigate the mixed-valence cerium systems, is pointed out.

Valence bond analysis of the Kondo chain Hamiltonian

Accurate extrapolations for the ground state energy per site of the one - dimensional Kondo chain system is obtained from exact finite system calculations carried out employing a valence bond scheme. An analysis of the ground state wave function indicates that the localized spin is quenched for all nonzero values of the Kondo exchange constant in one dimension.

Mononitrosated and phenylamido substituted chelate linkage isomers of quadridentate Schiff base copper(II) complexes

The nitrosation of monophenylamido substituted quadridentate Schiff base complexes of copper(II) are observed to adopt N-bonded isonitroso coordination whereas the phenylisocyanation of the corresponding mononitrosated quadridentate complexes are found to prefer O-bonded isonitroso coordination.

Valence fluctuation in some Yb intermetallics by X-ray photoemission and X-ray absorption

The valence state of Yb in some of its intermetallics, YbNi2Ge2, YbCu2Si2 and YbPd2Si2 has been investigated by LIII(Yb) absorption edges and X-ray pnotoelectron spectra in the 4f and 4d regions. These studies establish the presence of mixed valence in all three systems and illustrate the utility of 4f and 4d spectra in the study of mixed valence in Yb compounds.

Structure, energetics and diffusion properties of isomers of trimethyl benzene in beta zeolite: Uptake and Monte Carlo simulation study

A Monte Carlo study along with experimental uptake measurements of 1,2,3-trimethyl benzene, 1,2,4-trimethyl benzene and 1,3,5-trimethyl benzene (TMB) in beta zeolite is reported. The TraPPE potential has been employed for hydrocarbon interaction and harmonic potential of Demontis for modeling framework of the zeolite. Structure, energetics and dynamics of TMB in zeolite beta from Monte Carlo runs reveal interesting information about the diameter, properties of these isomers on confinement. Of the three isomers, 135TMB is supposed to have the largest diameter. It is seen TraPPE with Demontis potential predicts a restricted motion of 135TMB in the channels of zeolite beta.Experimentally, 135TMB has the highest transport diffusivity whereas MID results suggest this has the lowest self diffusivity. (C) 2009 Elsevier Inc. Ail rights reserved.

Valence states and magnetic properties of LaNi1-xMnxO3 (for 0≤x≤0.2 and x=0.5)

Single-phase LaNi1-xMnxO3 samples in the compositional range 0valence states at room temperature for x=0.1, 0.2 and 0.5. Magnetic susceptibility data suggest Mn4+ solute ions and Stoner-enhanced Pauli paramagnetism of the metallic solvent for x=0.01 with a smooth transition to Mn3+ solute ions and a spontaneously magnetised solvent conduction band at x=0.05. Below 200K, the x=0.05 sample forms superparamagnetic clusters, and below 40K there is evidence for an antiferromagnet spin-density wave. Comparisons with LaCo0.95Mn0.05O3 and La0.98Sr0.02CoO3 confirm that the long-range magnetic coupling occurs via solvent electrons in a narrow conduction band. The conductivity changes from that of a narrow-band metal for x<0.01 to that more characteristic of diffusive motion for x>0.05, but any motional enthalpy appears to remain small ( Delta Hm approximately=0). The x=0.1 sample exhibits ferrimagnetic spin glass behaviour below 40K, and the ferromagnetic interactions increase with manganese concentration. The oxide with x=0.50 is ferromagnetic with a well defined Curie temperature.

On the valence state of molybdenum in Ce2MoO6

he valence state of molybdenum in cubic Ce2MoO6 was investigated using magnetic susceptibility measurements, electron spin resonance spectroscopy and X-ray absorption spectroscopy. The results are consistent with the formulation Ce3+Ce4+Mo5+O6.

Mononitrosalted and phenylamido substituted chelate linkage isomers of quadridentate Schiff base copper(II) complexes

The nitrosation of monophenylamido substututed quadridentate Schiff base complexes of copper(II) are observed to adopt N-bonded isonitroso coordination whereas the phenylisocyanation of the corresponding mononitrosated quadridentate complexes are found to prefer O-bonded isonitroso coordination.