1. Molecular inelastic neutron scattering: Computational methods using consistent force fields
- Author
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Bruce S. Hudson, Roy G. Gordon, and Arieh Warshel
- Subjects
Physics ,Quasielastic scattering ,Dynamic structure factor ,Quasielastic neutron scattering ,General Physics and Astronomy ,Scattering theory ,Physics::Chemical Physics ,Physical and Theoretical Chemistry ,Neutron scattering ,Atomic physics ,Inelastic scattering ,Biological small-angle scattering ,Small-angle neutron scattering - Abstract
Inelastic neutron scattering cross sections for vibrational transitions of molecules are calculated from a knowledge of the eigenvalues and eigenvectors of the vibrational motion which are, in turn, calculated from a knowledge of the molecular potential energy function. In this way, inelastic neutron scattering data may be used as a test of molecular potential energy functions, especially the small nonbonding terms which influence the low frequency motions. In this work the potential energy function of Lifson and Warshel is used in conjunction with the neutron scattering formalism of Zemach and Glauber to calculate neutron scattering spectra for several alkanes. A numerical procedure is used for the orientation averaging. The results are compared to the experiments of Strong and co-workers. It is demonstrated that reliable cross sections and frequencies can be obtained for the low frequency torsional modes of propane, n-butane, and cyclohexane without readjustment of the parameters of the potential functi...
- Published
- 1974