15 resultados para State of Art

em Brock University, Canada


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A detailed theoretical investigation of the large amplitude motions in the S, excited electronic state of formic acid (HCOOH) was done. This study focussed on the the S, «- So electronic band system of formic acid (HCOOH). The torsion and wagging large amplitude motions of the S, were considered in detail. The potential surfaces were simulated using RHF/UHF ab-initio calculations for the two electronic states. The energy levels were evaluated by the variational method using free rotor basis functions for the torsional coordinates and harmonic oscillator basis functions for the wagging coordinates. The simulated spectrum was compared to the slit-jet-cooled fluorescence excitation spectrum allowing for the assignment of several vibronic bands. A rotational analysis of certain bands predicted that the individual bands are a mixture of rotational a, b and c-type components.The electronically allowed transition results in the c-type or Franck-Condon band and the electronically forbidden, but vibronically allowed transition creates the a/b-type or Herzberg-Teller components. The inversion splitting between these two band types differs for each band. The analysis was able to predict the ratio of the a, b and c-type components of each band.

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We have calculated the thermodynamic properties of monatomic fcc crystals from the high temperature limit of the Helmholtz free energy. This equation of state included the static and vibrational energy components. The latter contribution was calculated to order A4 of perturbation theory, for a range of crystal volumes, in which a nearest neighbour central force model was used. We have calculated the lattice constant, the coefficient of volume expansion, the specific heat at constant volume and at constant pressure, the adiabatic and the isothermal bulk modulus, and the Gruneisen parameter, for two of the rare gas solids, Xe and Kr, and for the fcc metals Cu, Ag, Au, Al, and Pb. The LennardJones and the Morse potential were each used to represent the atomic interactions for the rare gas solids, and only the Morse potential was used for the fcc metals. The thermodynamic properties obtained from the A4 equation of state with the Lennard-Jones potential, seem to be in reasonable agreement with experiment for temperatures up to about threequarters of the melting temperature. However, for the higher temperatures, the results are less than satisfactory. For Xe and Kr, the thermodynamic properties calculated from the A2 equation of state with the Morse potential, are qualitatively similar to the A 2 results obtained with the Lennard-Jones potential, however, the properties obtained from the A4 equation of state are in good agreement with experiment, since the contribution from the A4 terms seem to be small. The lattice contribution to the thermal properties of the fcc metals was calculated from the A4 equation of state, and these results produced a slight improvement over the properties calculated from the A2 equation of state. In order to compare the calculated specific heats and bulk moduli results with experiment~ the electronic contribution to thermal properties was taken into account~ by using the free electron model. We found that the results varied significantly with the value chosen for the number of free electrons per atom.

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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.

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Seven pages of proceedings of the Senate and Assembly of the State of New York dated February 27, March 1 and March 6, 1823. Proceedings include a report of the Committee of the Canal System , Memorial of Samuel Wilkeson on the subject of Black Rock and Buffalo Harbors, a report from the Surveyor General of the land reserved to the state at Black Rock, and an Act to incorporate the Niagara Canal Company.

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Signed by Jacob Morris, President, and William Henderson, Secretary.

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Alexander McLeod, a British subject, was tried for the murder of Amos Durfee and as an accomplice in the burning of the steamer Caroline, in the Niagara River, during the Canadian rebellion in 1837-1838.

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Message from the President of the United States transmitting a letter from the Marshal of the Northern District of the State of New York, respecting Disturbances on the Canadian Frontier.

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This study sought to explore the current state of Grades 4 to 8 science education in Ontario from the perspective of Junior/Intermediate (J/I) teachers. The study’s methodology was a sequential 2-phased mixed methods explanatory design denoted as QUAN (qual)  qual. Data were collected from an online survey and follow-up interviews. J/I teachers (N = 219) from 48 school boards in Ontario completed a survey that collected both quantitative and qualitative data. Interviewees were selected from the survey participant population (n = 6) to represent a range of teaching strategies, attitudes toward teaching science, and years of experience. Survey and interview questions inquired about teacher attitudes toward teaching science, academic and professional experiences, teaching strategies, support resources, and instructional time allotments. Quantitative data analyses involved the descriptive statistics and chi-square tests. Qualitative data was coded inductively and deductively. Academic background in science was found to significantly influence teachers’ reported level of capability to teach science. The undergraduate degrees held by J/I science teachers were found to significantly influence their reported levels of capability to teach science. Participants identified a lack of time allocated for science instruction and inadequate equipment and facilities as major limitations on science instruction. Science in schools was reported to be of a “second-tiered” value to language and mathematics. Implications of this study include improving undergraduate and preservice experiences of elementary teachers by supporting their science content knowledge and pedagogical content knowledge.

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Map (printed) of the state of Missouri issued by the State Board of Immigration (50 cm. x 58 cm.), n.d.