Relaxation of Small Molecules: an ab initio Study*

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© International Academic Publishers
, , Citation Cao Yi-Gang et al 2002 Commun. Theor. Phys. 37 597 DOI 10.1088/0253-6102/37/5/597

0253-6102/37/5/597

Abstract

Using an ab initio total energy and force method, we have relaxed several group IV and group V elemental clusters, in detail the arsenic and antimony dimers, silicon, phosphorus, arsenic and antimony tetramers. The obtained bond lengths and cohesive energies are more accurate than other calculating methods, and in excellent agreement with the experimental results.

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10.1088/0253-6102/37/5/597