Semirigid model of the bending-rotational Hamiltonian in electron diffraction analysis of triatomic molecules. I. Theory
In order to investigate the structure and to determine the parameters of the potential functions for triatomic molecules of the XY/sub 2/ type using the gas electron diffraction method, the authors have proposed a semirigid model for the bending-rotational Hamiltonian, which has been previously applied in the analysis of vibrational-rotational spectra. The authors have obtained relationships for the statistical probability density distribution functions for the internal coordinates and the electron scattering intensities, taking into account the effects of vibrational-rotational coupling, kinematic and dynamic anharmonicity of the vibrations. The proposed approach does not require a priori knowledge of the symmetry of the equilibrium configuration, and may be used in electron diffraction studies of arbitrary molecules of the XY/sub 2/ type.
- OSTI ID:
- 5710522
- Journal Information:
- J. Struct. Chem. (Engl. Transl.); (United States), Vol. 27:5; Other Information: Translated from Zh. Strukt. Khim.; 27: No. 5, 30-35(Sep-Oct 1986)
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
POLYATOMIC MOLECULES
ATOMIC MODELS
ELECTRON DIFFRACTION
MOLECULAR MODELS
ADIABATIC APPROXIMATION
DISTRIBUTION FUNCTIONS
ELECTRONS
HAMILTONIANS
KINETIC ENERGY
POTENTIAL ENERGY
QUANTUM MECHANICS
ROTATIONAL STATES
SCATTERING AMPLITUDES
STATISTICAL MECHANICS
VIBRATIONAL STATES
AMPLITUDES
COHERENT SCATTERING
DIFFRACTION
ELEMENTARY PARTICLES
ENERGY
ENERGY LEVELS
EXCITED STATES
FERMIONS
FUNCTIONS
LEPTONS
MATHEMATICAL MODELS
MATHEMATICAL OPERATORS
MECHANICS
MOLECULES
QUANTUM OPERATORS
SCATTERING
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory
400201 - Chemical & Physicochemical Properties