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RHF Ab initio electronic and molecular structures of a ((SINGLEBOND)Be2(SINGLEBOND))∞ chain

✍ Scribed by I. Flamant; D. H. Mosley; J. Delhalle; J. M. André; J. G. Fripiat

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
618 KB
Volume
57
Category
Article
ISSN
0020-7608

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✦ Synopsis

Ab initio RHF/STO-3G, 3-21~, and 6-31~ band structure calculations were carried out on an extended regular chain of beryllium atoms (--Bez-)= to study its stability in comparison with corresponding data on finite chains and previously reported results on small elemental beryllium clusters. It is found that, starting from a linear distribution of atoms along the chain, the system evolves toward a regular zigzag planar structure. The total RHF energy per constituent atom is higher for the chains than for the clusters and is thereby suggestive of that isolated chains are unlikely to exist except in constraining channels of host structures. In the limit of the infinite chain, there are signs indicating that the RHF model is no longer an adequate description.

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An ab-initio LCAO MO SCF study of the el
An ab-initio LCAO MO SCF study of the electronic structure and molecular properties of SF2
✍ Colin Thomson 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 314 KB

Ab-initio calculations using three large gaussian basis sets arc reported for the unstable molecule SF2. The cffcct on tbc energy and computed geometry of polarhation functions and their expcrnents is examined, and a variety of one4cciron propertics computed.