A quantum mechanical study of the LiH molecule in the ground state
β Scribed by F.E. Harris; H.S. Taylor
- Publisher
- Elsevier Science
- Year
- 1964
- Weight
- 534 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0031-8914
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π SIMILAR VOLUMES
parameters was carried out by the method of least squares with anisotropic temperature factors. After the final cycle including all observed F(hkl) the factor R had a value 0.10. X-ray crystallographic investigation showed, that the previously unobserved structure of a dicubane is in fact present. T
Molecular orbital calculations of the extended Hiickel type have been used to study the conformations of glycyl and alanyl residues in ground and excited states. The ground-state surfaces show features similar to those obtained with the standard calculational methods in which the total energy is par