whole_SnookIanKeith1971_thesis.pdf (3.68 MB)
On the determination of intermolecular potentials
thesisposted on 2023-05-27, 15:43 authored by Snook, Ian Keith
The definition and computational aspects of the intermolecular potential energy function (hereafter simply called the intermolecular potential or the potential) are discussed. A very convenient method of determining tlie intermolecular potential by direct quantum mechanical calculation is developed and illustrated by application to the interaction of two ground state heIium atoms. A summary is also presented of the relationship between the intermolecular potential and the bulk properties of a gas to facilitate the investigation of the semi-empirical method of determining the potentiaI. This approach is applied to the pair interactions of CH4,CF4 and SF6 molecules. Both the semi-empiricaI and quantum mechanicaI methods are then applied to the question of the non-additivity of the intermolecular potential.
Rights statementCopyright 1971 the Author - The University is continuing to endeavour to trace the copyright owner(s) and in the meantime this item has been reproduced here in good faith. We would be pleased to hear from the copyright owner(s). Thesis (Ph.D.) - University of Tasmania, 1971. Bibliography: l. 150-171