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dc.creatorHalonen, L.en_US
dc.date.accessioned2006-06-15T15:28:35Z
dc.date.available2006-06-15T15:28:35Z
dc.date.issued1996en_US
dc.identifier1996-FC-12en_US
dc.identifier.urihttp://hdl.handle.net/1811/13406
dc.descriptionAuthor Institution: Department of Chemistry, Princeton Universityen_US
dc.description.abstractCurvilinear internal coordinate Hamiltonians are used to include all vibrational degrees of freedom in $XH_{3}$ and $XH_{4}$ type molecules like $AsH_{3}$ and $CH_{4}$. Approximate but in practice acccurate kinetic energy operators are obtained by expanding kinetic energies as Taylor series around equilibrium configuration. In $XH_{3}$ the bending vibrations are treated as coupled valence angle oscillators. In $XH_{4}$ due in the redundancy condition between valence angle coordinates, symmetrized internal coordinates are used for the bending vibrations. Hamiltonian matrices are setup in block diagonal forms, by including only States which are in resonance with each other by Fermi resonance or by local mode coupling terms. Least squares methods with experimental vibrational band origin data are used to determine potential energy surface parameters. Good agreements are obtained with published surfaces calculated by ab initio methods. Unitary transformations from the internal coordinate formulation to equivalent normal coordinate representations are shown to provide simple relations between many customary vibrational parameters.en_US
dc.format.extent96000 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleFERMI RESONANCES AND LOCAL MODES IN $XH_{3}$ TYPE PYRAMIDAL AND IN $XH_{4}$ TYPE TETRAHEDRAL MOLECULESen_US
dc.typearticleen_US


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