โ Scribed by Charles W. Bauschlicher Jr.; Henry F. Schaefer III
No coin nor oath required. For personal study only.
The importance of the ffelibility of atomic orbit& in a molecular environment has been btvestigated for several phosphorous containing diatomic molecules. The results indicate the degree to which atomic Hartree-Fock orbit& are suitable for motecular electronic structure studies.
* Snppa:ted by the Natianai Science Foundation, Grant GP-31974. ** Alfhd P. Sloan FeRoW. ? For an interesting direct comparison of gaussian and Slater functions, see ref. 12).
' Also included in iable 2 is a, calculati& accdrding,.
๐ SIMILAR VOLUMES
The modified atomic orbital basis set determined for molecular orbital calculations on a given molecule is shown to be transferable to other molecules. This transferability is examined using the modified atomic orbital basis set determined for the carbon atom in methane for calculations on ethane, p
A method, resembling the Hartree-Fock method, is presented of obtaining Brueckner orbitats through a knowledge of pair correlation functions. The pair correlation functions may be obtained from approximate wavefunctions. They may also be Bethe-Goldstone type pairs. or simpler tjrpes of pair function