The MTXα R method. III. A study of the ground states of H2, LiH, and NaH

Potential energy curves for H2, LiH, and NaH are calculated with both the standard MSXα method and the newly developed MTXαR method. Many calculated results for LiH and NaH depend sensitively on the ratio of the muffin-tin atomic sphere radii. This parameter is optimized variationally, and the optim...

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Bibliographic Details
Published in:The Journal of chemical physics 1979-10, Vol.71 (7), p.3089-3098
Main Authors: McAdon, Mark H., Konowalow, Daniel D.
Format: Article
Language:English
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Summary:Potential energy curves for H2, LiH, and NaH are calculated with both the standard MSXα method and the newly developed MTXαR method. Many calculated results for LiH and NaH depend sensitively on the ratio of the muffin-tin atomic sphere radii. This parameter is optimized variationally, and the optimized potential curves for both LiH and NaH are in qualitative and semiquantitative agreement with experiment. Previously, the MTXαR method was found to be superior to the standard MSXα method in the calculation of potential curves for Li2, Na2, and NaLi. For H2, LiH, and NaH, the two methods yield potential curves of similar quality. The muffin-tin potential curves for LiH are comparable to one obtained from an overlapping spheres calculation but are superior to those obtained in LCAO–SCF–Xα calculations which avoid the muffin-tin approximation.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.438715