A mass spectrometry study of XCO+, X = Si, Ge : Is SiCO+ a main group carbonyl? Comments on the bonding in ground state SiCO and the Si,C,O (+) potential energy surface

The cation\[Si,C,O](+) has been generated by 1) the electron ionisation (EI) of tetramethoxysilane and 2) chemical ionisation (CI) of a mixture of silane and carbon monoxide. Collisional activation (CA) experiments performed for mass-selected \[Si,C,O](+), generated by using both methods, indicate that the structure is not inserted OSiC+; however, a definitive structural assignment as Si+-CO, Si+-OC or some cyclic variant is impossible based on these results alone. Neutralisation-reionisation (+NR+) experiments for EI-generated \[Si,C,O](+) reveal a small peak corresponding to SiC+, but no detectable SiO+ signal, and thus establishes the existence of the Si+-CO isomer. CCSD(T)//B3LYP calculations employing a triple-zeta basis set have been used to explore the doublet and quartet potential-energy surfaces of the cation, as well as some important neutral states The results suggest that both Si+-CO and Si+ - OC isomers are feasible; however, the global minimum is (2)Pi SiCO+. Isomeric (2)Pi SiOC+ is 12.1 kcal mol(-1) less stable than (2)Pi SiCO+, and all quartet isomers are much higher in energy. The corresponding neutrals Si-CO and Si-OC are also feasible, but the lowest energy Si - OC isomer ((3)A") is bound by only 1.5 kcal mol(-1). We attribute most, if nor all, of the recovery signal in the +NR' experiment to SiCO+ survivor ions. The nature of the bonding in the lowest energy isomers of Si+ -(CO,OC) is interpreted with the aid of natural bond order analyses, and the ground stale bonding of SiCO+ is discussed in relation to classical analogues such as metal carbonyls and ketenes.

Exact ground state and kink-like excitations of a two-dimensional Heisenberg antiferromagnet

A rare example of a two-dimensional Heisenberg model with an exact dimerized ground state is presented. This model, which can be regarded as a variation on the kagome' lattice, has several features of interest: it has a highly (but not macroscopically) degenerate ground state; it is closely related to spin chains studied by earlier authors; in particular, it exhibits domain-wall-like "kink" excitations normally associated only with one-dimensional systems. In some limits it decouples into noninteracting chains; unusually, this happens in the limit of strong, rather than weak, interchain coupling. [S0163-1829(99)50338-X].

Fate of the superconducting ground state on the Moyal plane

It is known that Berry curvature of the band structure of certain crystals can lead to effective noncommutativity between spatial coordinates. Using the techniques of twisted quantum field theory, we investigate the question of the formation of a paired state of twisted fermions in such a system. We find that to leading order in the noncommutativity parameter, the gap between the non-interacting ground state and the paired state is smaller compared to its commutative counterpart. This suggests that BCS type superconductivity, if present in such systems, is more fragile and easier to disrupt. (C) 2010 Elsevier B.V. All rights reserved.

On The Ground State Properties Of The +/-J Ising Model

In the combinatorial method or Grassmann algebra formalism the ground state properties of the f J Ising model can be expressed in terms of the behaviour of the eigenvectors of a matrix. It is shown that a transition from localized to extended eigenvectors signals the breakdown of ferromagnetic rigidity.

Interaction of C60 and C70 with aromatic amines in the ground and excited states. Evindence for fullerene—benzene interaction in the ground state

While C60 interacts with aromatic amines such as dimethylaniline in the ground state, C70 does not. Fluorescence spectroscopic studies, including lifetime measurements, show the formation of exciplexes of both C60 and C70 with aromatic amines in nonaromatic solvents such as methylcyclohexane. Exciplexes are however not formed in benzene solvent, due to π—π interaction between benzene and the fullerene. Based on spectroscopic absorption measurements, it is shown that both C60 and C70 do indeed interact with benzene in the ground state.

Is tetramethyleneethane a ground state triplet?

We have examined a number of possible ways by which tetramethyleneethane (TME) can be a ground state triplet, as claimed by experimental studies, in violation of Ovchinnikov’s theorem for alternant hydrocarbons of equal bond lengths. Model exact π calculations of the low-lying states of TME, 3,4-dimethylenefuran and 3,4-dimethylenepyrrole were carried out using a diagrammatic valence bond approach. The calculations failed to yield a triplet ground state even after (a) tuning of electron correlation, (b) breaking alternancy symmetry, and (c) allowing for geometric distortions. In contrast to earlier studies of fine structure constants in other conjugated systems, the computedD andE values of all the low-lying triplet states of TME for various geometries are at least an order of magnitude different from the experimentally reported values. Incorporation of σ-π mixing by means of UHF MNDO calculations is found to favour a singlet ground state even further. A reinterpretation of the experimental results of TME is therefore suggested to resolve the conflict.

Ground state geometric distortions Image distal substituent effects in determining the β-facial selectivity in 7-norbornenones

The X-ray structure of Image and MNDO optimized geometries of related 7-norbornenone derivatives show a clear tilt of the carbonyl bridge away from the C=C double bond. The preferred reduction from the more hindered face of the diester reveals the electron/electrostatic origin of π - facial selectivity in these systems. X-ray structure and MNDO calculations reveal the dominance of electronic effects in determining the π-facial selectivity in 4a.

Ground State of N Harmonically Bound Anyons in a Magnetic Field

The properties of the ground state of N anyons in an external magnetic field and a harmonic oscillator potential are computed in the large-N limit using the Thomas-Fermi approximation. The number of level crossings in the ground state as a function of the harmonic frequency, the strength and the direction of the magnetic field and N are also studied.

On the Magnetic Ground State of La(0.85)Sr(0.15)CoO(3) Single Crystals

We present an extensive study on magnetic and transport properties of La(0.85)Sr(0.15)CoO(3) single crystals grown by a float zone method to address the issue of phase separation versus spin-glass (SG) behavior. The dc magnetization study reveals a kink in field-cooled magnetization, and the peak in the zero-field-cooling curve shifts to lower temperature at modest dc fields, indicating the SG magnetic phase. The ac susceptibility study exhibits a considerable frequency-dependent peak shift (similar to 4 K) and a time-dependent memory effect below the freezing temperature. In addition, the characteristic time scale tau(0) estimated from the frequency-dependent ac susceptibility measurement is found to be similar to 10(-13) s, which matches well with typical values observed in canonical SG systems. The transport relaxation study evidently demonstrates the time-dependent glassy phenomena. In essence, all our experimental results corroborate the existence of SG behavior in La(0.85)Sr(0.15)CoO(3) single crystals.

Bose-Hubbard model in a strong effective magnetic field: Emergence of a chiral Mott insulator ground state

Motivated by experiments on Josephson junction arrays, and cold atoms in an optical lattice in a synthetic magnetic field, we study the ``fully frustrated'' Bose-Hubbard model with half a magnetic flux quantum per plaquette. We obtain the phase diagram of this model on a two-leg ladder at integer filling via the density matrix renormalization group approach, complemented by Monte Carlo simulations on an effective classical XY model. The ground state at intermediate correlations is consistently shown to be a chiral Mott insulator (CMI) with a gap to all excitations and staggered loop currents which spontaneously break time-reversal symmetry. We characterize the CMI state as a vortex supersolid or an indirect exciton condensate, and discuss various experimental implications.

Tuning the magnetic ground state in LixNi(2-x)O2

The experimental determination of the magnetic ground state of triangular lattice anti-ferromagnet LiNiO2 is an intriguing problem as the system is prone to be Li deficient. We have been successful in preparing nearly stoichiometric LiNiO2 showing an anti-ferromagnetic ground state with an ordering temperature similar to 12 K. As the Li deficiency increases the sample exhibits spin glass behavior evidenced by a shift in the spin glass freezing temperature as a function of frequency in the ac susceptibility studies. As the Li deficiency crosses a critical limit, the sample becomes ferromagnetic in nature. We are able to tune the ferromagnetic transition temperature up to 240 K by varying the Li content. Finally, we have constructed a magnetic phase diagram. (C) 2012 American Institute of Physics. doi:10.1063/1.3675997]

Study of ground state phases for spin-1/2 Falicov-Kimball model on a triangular lattice

The spin dependent Falicov-Kimball model (FKM) is studied on a triangular lattice using numerical diagonalization technique and Monte-Carlo simulation algorithm. Magnetic properties have been explored for different values of parameters: on-site Coulomb correlation U, exchange interaction J and filling of electrons. We have found that the ground state configurations exhibit long range Neel order, ferromagnetism or a mixture of both as J is varied. The magnetic moments of itinerant (d) and localized U) electrons are also studied. For the one-fourth filling case we found no magnetic moment from d- and f-electrons for U less than a critical value. `.2014 Elsevier Ltd. All rights reserved.

Effect of Super-exchange Interaction on Ground state Magnetic Properties of Spin-dependent Falicov-Kimball Model on a Triangular Lattice

Ground state magnetic properties are studied by incorporating the super-exchange interaction (J(se)) in the spin-dependent Falicov-Kimball model (FKM) between localized (f-) electrons on a triangular lattice for half filled case. Numerical diagonalization and Monte-Carlo simulation are used to study the ground state magnetic properties. We have found that the magnetic moment of (d-) and (f-) electrons strongly depend on the value of Hund's exchange (J), super-exchange interaction (J(se)) and also depends on the number of (d-) electrons (N-d). The ground state changes from antiferromagnetic (AFM) to ferromagnetic (FM) state as we decrease (N-d). Also the density of d electrons at each site depends on the value of J and J(se).

Ground-state energy shifts of H-like Ti under dense and hot plasma conditions

In this study, by adopting the ion sphere model, the self-consistent. field method is used with the Poisson-Boltzmann equation and the Dirac equation to calculate the ground-state energies of H-like Ti at a plasma electron density from 10(22) cm(-3) to 10(24) cm(-3) and the electron temperature from 100 eV to 3600 eV. The ground-state energy shifts of H-like Ti show different trends with the electron density and the electron temperature. It is shown that the energy shifts increase with the increase in the electron density and decrease with the increase in the electron temperature. The energy shifts are sensitive to the electron density, but only sensitive to the low electron temperature. In addition, an accurately fitting formula is obtained to fast estimate the ground-state energies of H-like Ti. Such fitted formula can also be used to estimate the critical electron density of pressure ionization for the ground state of H-like Ti.

Energy spectrum of ground state and excitation spectrum of quasi-particle for hard-core boson in optical lattices

We investigate the energy spectrum of ground state and quasi-particle excitation spectrum of hard-core bosons, which behave very much like spinless noninteracting fermions, in optical lattices by means of the perturbation expansion and Bogoliubov approach. The results show that the energy spectrum has a single band structure, and the energy is lower near zero momentum; the excitation spectrum gives corresponding energy gap, and the system is in Mott-insulating state at Tonks limit. The analytic result of energy spectrum is in good agreement with that calculated in terms of Green's function at strong correlation limit.