OPTIMIZATION OF COMPUTED DIATOMIC MOLECULAR WAVE FUNCTIONS
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Date
1963
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Publisher
Ohio State University
Abstract
It is shown how introduction of a scale factor into diatomic-molecule wave functions calculated for a variety of internuclear distances can be done in such a way as to produce the lowest possible potential energy curve achievable from the initial unscaled calculations. It is further shown that following this optimization procedure results in the virial theorem being satisfied for all nuclear configurations. Applications to $H_{2}$ and LiF will be discussed.
Description
Author Institution: IBM, San Jose Research Laboratory