Algebraic approach to molecular rotation‐vibration spectra. II. Triatomic molecules
نویسندگان
چکیده
منابع مشابه
A Generalized Approach to the Calculation of Ro-vibrational Spectra of Triatomic Molecules
A generalization of the well known atom-diatom scattering hamiltonian to a coordinate system of two lengths and an angle is derived, another special case of which is a previously known bond angle-bond length hamiltonian. Different axis embeddings are also considered. The formalism is applied to the ro-vibrational levels of D2 H+, CH~ and HDHe (A 1A') and the advantage of a judicious choice of c...
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An algebraic model based on Lie-algebraic and discrete symmetry techniques is applied to the analysis of thermodynamic vibrational properties of molecules. The local anharmonic effects are described by a Morse-like potential and the corresponding anharmonic bosons are associated with the SU(2) algebra. A vibrational high-temperature partition function and the related thermodynamic functions are...
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A very efficient large-order perturbation theory is formulated for the nuclear motion of a linear triatomic molecule. To demonstrate the method, all of the experimentally observed rotational energies, with values of J almost up to 100, for the ground and first excited vibrational states of CO2 and for the ground vibrational states of N2O and of OCS are calculated. All coupling between vibration...
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The DVR3D program suite calculates energy levels, wavefunctions, and where appropriate dipole transition moments, for rotating and vibrating triatomic molecules. Potential energy and, where necessary, dipole surfaces must be provided. Expectation values of geometrically defined functions can be calculated, a feature which is particularly useful for fitting potential energy surfaces. The program...
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The TRIATOM program suite calculates energy levels, wavefunctions, and where appropriate, dipole transition moments and spectra, for rotating and vibrating triatomic molecules. Potential energy, and where necessary, dipole surfaces must be provided. The programs use an exact (within the Born—Oppenheimer approximation) Hamiltonian, offer a choice of several body-fixed, internal coordinate system...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1983
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.446164