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Examination of the correlation energy and second virial coefficients from accurate ab initio calculations of rare-gas dimers

✍ Scribed by Giese, Timothy J.; Audette, Vanessa M.; York, Darrin M.


Book ID
121288259
Publisher
American Institute of Physics
Year
2003
Tongue
English
Weight
362 KB
Volume
119
Category
Article
ISSN
0021-9606

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## Ž . Ab initio calculations at the Hartree᎐Fock HF and the second-order Møller᎐Plesset Ž . MP2 levels are performed for finite polyenes C H to estimate the structure and 2 n 2 nq2 Ž . dimerization energy E of polyacetylene. The effect of electron correlation on the dim structure of finite polyen