dc.creator Halonen, L. en_US dc.date.accessioned 2006-06-15T15:28:35Z dc.date.available 2006-06-15T15:28:35Z dc.date.issued 1996 en_US dc.identifier 1996-FC-12 en_US dc.identifier.uri http://hdl.handle.net/1811/13406 dc.description Author Institution: Department of Chemistry, Princeton University en_US dc.description.abstract Curvilinear 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.extent 96000 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title FERMI RESONANCES AND LOCAL MODES IN $XH_{3}$ TYPE PYRAMIDAL AND IN $XH_{4}$ TYPE TETRAHEDRAL MOLECULES en_US dc.type article en_US
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