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dc.creatorSmithson, T. L.en_US
dc.creatorWieser, H.en_US
dc.creatorPaul, R.en_US
dc.creatorBriss, F. W.en_US
dc.date.accessioned2006-06-15T14:47:18Z
dc.date.available2006-06-15T14:47:18Z
dc.date.issued1983en_US
dc.identifier1983-MH-13en_US
dc.identifier.urihttp://hdl.handle.net/1811/11864
dc.descriptionAuthor Institution: Department of Chemistry, University of Calgary; Department of Chemistry, University of Alberta Edmontonen_US
dc.description.abstractExperience indicates that the bend/twist skeletal deformations of a number of 5- and 6- membered ring compounds should be described in terms of a coupled two-dimensional anharmonic oscillator (1). In the past, two slightly different variational approaches have been used to obtain the required solution, one using as basis the two-dimensional isotropic harmonic oscillator functions (2,4), the other the direct product formed from the one-dimensional anharmonic oscillator functions (3,4). We have explored alternative methods for obtaining the solutions, namely one using the Rayleigh-Schr$ \ddot odinger$ perturbation theory with Pad\’{e} approximants, and one SCF- like modification of the variational product basis set approach. The abilities of all the methods for solving the Hamiltonian are compared for a number of molecular systems. Some of the problems associated with the methods are discussed in the context of highly coupled vibrations. (1) L. A. Carreira, R. C. Lord, and T. B. Malloy, JR., in ``Topics in Current Chemistry"", vol. 82, Springer-Verlag (1979). (2) L. A. Carreira, I. M. Mills, and W. B. Person. J. Chem. Phys. 56, 1444 (1972). (3) T. Ikeda and R. C. Lord, J. Chem. Phys. 56, 4450 (1972). (4) L. E. Bauman, P. M. Killough, J. M. Cooke, J. R. Villarreal, and J. Laane, J. Phys. Chem. 86, 2000 (1982).en_US
dc.format.extent119132 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleA COMPARISON OF APPROACHES FOR SOLUTIONS TO THE COUPLED TWO-DIMENSIONAL ANHARMONIC OSCILLATORen_US
dc.typearticleen_US


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