ESPECTROSCOPIA MOLECULAR LEVINE PDF

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Wagner B. Molecular structure determination of cyclootane by ab initio and electron diffraction methods in the gas phase. The determination of the molecular structure of molecules is of fundamental importance in chemistry. X-rays and electron diffraction methods constitute in important tools for the elucidation of the molecular structure of systems in the solid state and gas phase, respectively. The use of quantum mechanical molecular orbital ab initio methods offer an alternative for conformational analysis studies.

Comparison between theoretical results and those obtained experimentally in the gas phase can make a significant contribution for an unambiguous determination of the geometrical parameters. In this article the determination of the molecular structure of the cyclooctane molecule by electron diffraction in the gas phase and ab initio calculations will be addressed, providing an example of a comparative analysis of theoretical and experimental predictions.

Keywords: cyclooctane; conformational analysis; ab initio calculations; gas phase electron diffraction. Hargittai 10b. O termo movimento de grande amplitude tem sido aplicado para certos tipos de movimento molecular interno.

A teoria do espalhamento de Raios-X foi desenvolvida em independentemente por Debye e Ehrenfest. Para um espalhamento coerente podemos escrever Estes se constituem nos dados observados, I s 0.

O autor gostaria de agradecer ao Dr. Rocha, W. De Almeida, W. Acta , 51A , Resende, S. Cowley, J. Bastiansen, O. Brand, J. C; Tyler, J. Do Val, A. Silva, T. A; Oliveira, A. A ; Oliveira, A. Dos Santos, H.

Veja por exemplo: Hinchliffe,A. Hehre, W. Levine, I. Atkins, P. Laidler, K. Reid, C. Almenningen, A. Dorofeeva, O. Anet, F. Pakes, P. Dobler, M. Acta , 49 , Hendrickson, J. Brecknell, D. Saunders, M. Siam, K. Lipton, M. Chang, G. Ferguson, D. Dewar, M. Miller, R. Nova , 22 , Perkin Trans 2 , Perkin Trans. All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License.

Services on Demand Journal. Secretaria Executiva Av. How to cite this article.

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