A variational treatment of the effects of vibrational anharmonicity on gas-phase electron diffraction intensities
1981; Elsevier BV; Volume: 85; Issue: 1-2 Linguagem: Inglês
10.1016/0166-1280(81)85046-4
ISSN1872-7999
AutoresR. L. HILDERBRANDT, D. A. Kohl,
Tópico(s)Quantum Mechanics and Non-Hermitian Physics
ResumoA treatment of the effects of vibrational anharmonicity on the molecular scattering intensity function is presented. Thermal average moments of the normal coordinate distribution functions are calculated for linear and bent triatomics using vibrational wavefunctions determined by the variational method. An exact expression for computing the thermal average of the molecular scattering function is presented, and the validity of the approximate conventional expression for the molecular scattering function is tested by numerical comparison with the exact expression.
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