Coriolis effects in symmetric top spectra /

The "x-y Coriolis Coupling Theory" as presented by Dilauro and Mills (1966) is reformulated and extended to the determination of Raman intensities. Theoretical Raman and Infrared spectra are computed in order to understand the effects due to this coupling in both types of spectra. Both the Infrared and Raman spectra obtained indicate very real effects due to Coriolis coupling. In some of the cases chosen the computed spectra are grossly different from the normal spectra where coupling is absent. Such large effects can greatly impede the interpretation of experimental results. Theoretical spectra therefore aids in the interpretation of experimental results, as is clearly demonstrated in the results of this work.

An analysis of decoupling procedures in generating thermal Green's functions of O([lambda]â ´) by the Zubarev equation of motion method

The Zubarev equation of motion method has been applied to an anharmonic crystal of O( ,,4). All possible decoupling schemes have been interpreted in order to determine finite temperature expressions for the one phonon Green's function (and self energy) to 0()\4) for a crystal in which every atom is on a site of inversion symmetry. In order to provide a check of these results, the Helmholtz free energy expressions derived from the self energy expressions, have been shown to agree in the high temperature limit with the results obtained from the diagrammatic method. Expressions for the correlation functions that are related to the mean square displacement have been derived to 0(1\4) in the high temperature limit.

An application of cell-cluster theory to a rare gas crystal /|n[by] K. Westera. - 260 St. Catharines [Ont.] : Dept. of Physics, Brock University,

The Lennard-Jones Devonshire 1 (LJD) single particle theory for liquids is extended and applied to the anharmonic solid in a high temperature limit. The exact free energy for the crystal is expressed as a convergent series of terms involving larger and larger sets of contiguous particles called cell-clusters. The motions of all the particles within cell-clusters are correlated to each other and lead to non-trivial integrals of orders 3, 6, 9, ... 3N. For the first time the six dimensional integral has been calculated to high accuracy using a Lennard-Jones (6-12) pair interaction between nearest neighbours only for the f.c.c. lattice. The thermodynamic properties predicted by this model agree well with experimental results for solid Xenon.

Rotation-electronic interaction in the 3p-complex Rydberg state of water

An energy theory is formulated for the rotational energy levels in a p-complex Rydberg state of an asymmetric top molecule of symmetry C2v. The effective Hamiltonian used consists of the usual rigid rotor Hamiltonian augmented with terms representing electronic spin and orbital angular momentum effects. Criteria for assigning symmetry species to the rotational energy levels, following Houganfs scheme that uses the full molecular group,are established and given in the form of a table. This is particularly suitable when eigenvectors are calculated on a digital computer. Also, an intensity theory for transitions to the Rydberg p-complex singlet states is presented and selection rules in terms of symmetry species of energy states are established. Finally, applications to HpO and DpO are given.

The band structure of Cd0

The Augmented Pl ane Wave Method has been used to calculate the one-electron energy band structure of CdO. Energy eigenva l ues were calculated along three symmetry lines and for some other general wave-vectors of interest.

The diffusion of Co⠶溩 Zrâ â Tiâ â alloy /|nS. Kumar. -- 260 St Catharines [Ont.] : Dept. of Physics, Brock University,

The diffusion of Co60 in the body centered cubic beta phase of a ZrSOTi SO alloy has been studied at 900°, 1200°, and 1440°C. The results confirm earlier unpublished data obtained by Kidson17 • The temperature dependence of the diffusion coefficient is unusual and suggests that at least two and possibly three mechanisms may be operative Annealing of the specimen in the high B.C.C. region prior to the deposition of the tracer results in a large reduction in the diffusion coefficient. The possible significance of this effect is discussed in terms of rapid transport along dislocation network.

Chemoenzymatic synthesis of amaryllidaceae alkaloids and their C-1 analogues : symmetry based approach to total synthesis of thebaine

Described herein is the chemoenzymatic total synthesis of several Amaryllidaceae constituents and their unnatural C-I analogues. A new approach to pancratistatin and related compounds will be discussed along with the completed total synthesis of 7 -deoxypancratistatin and trans-dihydrolycoricidine. Evaluation of all new C-l analogues as cancer cell growth inhibitory agents is described. The enzymatic oxidation of dibromobenzenes by Escherichia coli 1M 109 (pDTG60 1) is presented along with conversion of their metabolites to (-)-conduritol E. Investigation into the steric and functional factors governing the enzymatic dihydroxylation of various benzoates by the same organism is also discussed. The synthetic utility of these metabolites is demonstrated through their conversion to pseudo-sugars, aminocyclitols, and complex bicyclic ring systems. The current work on the total synthesis of some morphine alkaloids is also presented. Highlighted will be the synthesis of several model systems related to the efficient total synthesis of thebaine.

Crystallinity, Magnetic and Electrical Properties of Bi doped LaVO3

We report the results of crystal structure, magnetization and resistivity measurements of Bi doped LaVO3. X-ray diffraction (XRD) shows that if doping Bi in the La site is less than ten percent, the crystal structure of La1-xBixVO3 remains unchanged and its symmetry is orthorhombic. However, for higher Bi doping (>10%) composite compounds are found where the XRD patterns are characterized by two phases: LaVO3+V2O3. Energy-dispersive analysis of the x-ray spectroscopy (EDAX) results are used to find a proper atomic percentage of all samples. The temperature dependence of the mass magnetization of pure and single phase doped samples have transition temperatures from paramagnetic to antiferromagnetic region at TN=140 K. This measurement for bi-phasic samples indicates two transition temperatures, at TN=140 K (LaVO3) and TN=170 K (V2O3). The temperature dependence of resistivity reveals semiconducting behavior for all samples. Activation energy values for pure and doped samples are extracted by fitting resistivity versus temperature data in the framework of thermal activation process.

Application of Reptation Quantum Monte Carlo and Related Methods to LiH

This work investigates mathematical details and computational aspects of Metropolis-Hastings reptation quantum Monte Carlo and its variants, in addition to the Bounce method and its variants. The issues that concern us include the sensitivity of these algorithms' target densities to the position of the trial electron density along the reptile, time-reversal symmetry of the propagators, and the length of the reptile. We calculate the ground-state energy and one-electron properties of LiH at its equilibrium geometry for all these algorithms. The importance sampling is performed with a single-determinant large Slater-type orbitals (STO) basis set. The computer codes were written to exploit the efficiencies engineered into modern, high-performance computing software. Using the Bounce method in the calculation of non-energy-related properties, those represented by operators that do not commute with the Hamiltonian, is a novel work. We found that the unmodified Bounce gives good ground state energy and very good one-electron properties. We attribute this to its favourable time-reversal symmetry in its target density's Green's functions. Breaking this symmetry gives poorer results. Use of a short reptile in the Bounce method does not alter the quality of the results. This suggests that in future applications one can use a shorter reptile to cut down the computational time dramatically.

Certificate that Joseph Kingsmill, sheriff, has sold 4 acres in Broken Front Lot no.3 in the 3rd Concession of Gainboro to W.H. Dickson

Certificate that Joseph Kingsmill, sheriff, has sold 4 acres in Broken Front Lot no.3 in the 3rd Concession of Gainsboro to W.H. Dickson, May 23, 1857.

Agreement (1 page, handwritten note) stating that William Barker of Oxford paid for the broken lots no. 21 and 22 and in the 3rd concession in the County of Oxford

Agreement (1 page, handwritten note) stating that William Barker of Oxford paid for the broken lots no. 21 and 22 and in the 3rd concession in the County of Oxford of Reverend Harris’ land, Nov. 7, 1831.