On the equation of state and atomic mean square displacement of crystals

We have presented a Green's function method for the calculation of the atomic mean square displacement (MSD) for an anharmonic Hamil toni an . This method effectively sums a whole class of anharmonic contributions to MSD in the perturbation expansion in the high temperature limit. Using this formalism we have calculated the MSD for a nearest neighbour fcc Lennard Jones solid. The results show an improvement over the lowest order perturbation theory results, the difference with Monte Carlo calculations at temperatures close to melting is reduced from 11% to 3%. We also calculated the MSD for the Alkali metals Nat K/ Cs where a sixth neighbour interaction potential derived from the pseudopotential theory was employed in the calculations. The MSD by this method increases by 2.5% to 3.5% over the respective perturbation theory results. The MSD was calculated for Aluminum where different pseudopotential functions and a phenomenological Morse potential were used. The results show that the pseudopotentials provide better agreement with experimental data than the Morse potential. An excellent agreement with experiment over the whole temperature range is achieved with the Harrison modified point-ion pseudopotential with Hubbard-Sham screening function. We have calculated the thermodynamic properties of solid Kr by minimizing the total energy consisting of static and vibrational components, employing different schemes: The quasiharmonic theory (QH), ).2 and).4 perturbation theory, all terms up to 0 ().4) of the improved self consistent phonon theory (ISC), the ring diagrams up to o ().4) (RING), the iteration scheme (ITER) derived from the Greens's function method and a scheme consisting of ITER plus the remaining contributions of 0 ().4) which are not included in ITER which we call E(FULL). We have calculated the lattice constant, the volume expansion, the isothermal and adiabatic bulk modulus, the specific heat at constant volume and at constant pressure, and the Gruneisen parameter from two different potential functions: Lennard-Jones and Aziz. The Aziz potential gives generally a better agreement with experimental data than the LJ potential for the QH, ).2, ).4 and E(FULL) schemes. When only a partial sum of the).4 diagrams is used in the calculations (e.g. RING and ISC) the LJ results are in better agreement with experiment. The iteration scheme brings a definitive improvement over the).2 PT for both potentials.

The normal co-ordinate analysis, vibrational spectra and theoretical infrared intensities of some thiocarbonyl halide molecules /

TITLE: The normal co-ordinate analysis, vibrational spectra and theoretical infrared intensities of some thiocarbonyl halides. AUTHOR: J. L. Brema SUPERVISOR: Dr. D. C. Moule NUMBER OF PAGES: 89 ABSTRACT: The vibrational assignment of the five-in-plane fundamental modes of CSClBr has been made on the basis of infrared gas phase and liquid Raman spectral analyses to supplement our earlier vibrational studies. Even though the one out-of-plane fundamental was not observed spectroscopically an attempt has been made to predict its frequency. The vibrational spectra contained impurity bands and the CSClBr assignment was made only after a thorough analysis of the impurities themselves. A normal co-ordinate analysis calculation was performed assuming a Urey-Bradley force field. This calculation yielded the fundamental frequencies in good agreement with those observed after refinement of the originally transferred force constants. The theoretical frequencies are the eigenvalues of the secular equation and the calculation also gave the corresponding eigenvectors in the form of the very important LLj matrix. The [l] matrix is the transfoirmation between internal co-ordinates and normal co-ordinates and it is essential for Franck-Condon calculations on electronically excited molecules and for infrared Integrated band intensity studies. Using a self-consistent molecular orbital calculation termed "complete neglect of differential overlap" (CNDO/2) , theoretical values of equilibrium bond lengths and angleswere calcuted for a series of carbonyl and thlocarbonyl molecules. From these calculations valence force field force constants were also determined but with limited success. With the CNIX)/2 method theoretical dipole moment derivatives with respect to symmetrized internal co-ordinates were calculated and the results should be useful in a correlation with experimentally determined values.

Participants' perceptions of their involvement in a cardiovascular disease risk factor reduction program

A cardiovascular disease risk factor reduction program was implemented in the Niagara region. To gain an understanding of this program from the participants ' perspective, 10 participants of the program were interviewed to document their perceptions of what they learned in the program, their perceptions of their behaviour change and their perceptions of factors that facilitated or impeded any behaviour change. The learning style inventory and PET test were also given to the participants to further understand their perceptions. Findings unique to this study highlighted aspects of the andragogical model, self-directed learning theory, learning style preference and psychological type that were prominent in the participants' comments and perspectives. Implications for practice, theory development and further research are suggested.

Teachers’ Beliefs and Perceptions of Bullying and Bullying Prevention Initiatives

While bullying prevention programs appear to be decreasing the number of bullying incidents overseas, bullying prevention programs here in Canada have not been proving as effective. Evaluations of bullying prevention programs often focus on the outcomes and neglect to examine the training regimen for teachers. As teachers are on the front lines of bullying prevention programs, the current study explored teachers’ beliefs about the various types of bullying, their perceptions of their own abilities (e.g., teacher bullying prevention efficacy (TBPE), self-concept, and theory of mind) to implement bullying prevention initiatives, and how the school climate may influence their efficacy beliefs. Participants in the current study were 61 Canadian teachers (n = 51 women), predominantly from Ontario. Participating teachers represented all elementary division levels (primary, junior, and intermediate). Participants’ teaching experience ranged from zero years of teaching (pre-service) to 28 years of experience (M = 10.50, SD = 7.35). It was found that participants reported a relatively high TBPE score, which was related to their likely intervention in cyberbullying situations but not for other forms of bullying situations. It was found that teachers were most likely to intervene in physical bullying than verbal, relational, and cyberbullying, respectively. TBPE was influenced by the school climate. Teachers’ scores on the theory of mind scale was not a significant indicator of any teachers’ bullying beliefs. Analyses exploring the relationship between bullying beliefs and self-concept, morality predicted teachers TBPE scores and the likelihood of intervention. Teachers’ recommendations for bullying prevention training and school bullying prevention programs were explored. Results are discussed in terms of implications for practice and future research.